----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:09:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mcm (193) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.844559308090693 0.000000000000000 0.000000000000000 b -4.922279654045346 8.525638449869096 0.000000000000000 c 0.000000000000000 0.000000000000000 14.335503140000000 Atomic positions (fractional): *1 O 0.00000000000000 0.58985815123522 0.25000000000000 15.999 2 O 0.58985815123522 0.58985815123522 0.75000000000000 15.999 3 O 0.41014184876478 0.00000000000000 0.75000000000000 15.999 4 O 0.58985815123522 0.00000000000000 0.25000000000000 15.999 5 O 0.41014184876478 0.41014184876478 0.25000000000000 15.999 6 O 0.00000000000000 0.41014184876478 0.75000000000000 15.999 *7 O 0.17633839765405 0.17633839765405 0.14875066912731 15.999 8 O 0.00000000000000 0.82366160234595 0.14875066912731 15.999 9 O 0.82366160234595 0.00000000000000 0.14875066912731 15.999 10 O 0.17633839765405 0.00000000000000 0.64875066912731 15.999 11 O 0.00000000000000 0.82366160234595 0.35124933087269 15.999 12 O 0.82366160234595 0.82366160234595 0.64875066912731 15.999 13 O 0.00000000000000 0.17633839765405 0.64875066912731 15.999 14 O 0.82366160234595 0.82366160234595 0.85124933087269 15.999 15 O 0.17633839765405 0.00000000000000 0.85124933087269 15.999 16 O 0.82366160234595 0.00000000000000 0.35124933087269 15.999 17 O 0.17633839765405 0.17633839765405 0.35124933087269 15.999 18 O 0.00000000000000 0.17633839765405 0.85124933087269 15.999 *19 O 0.15642215898501 0.67797500638382 0.09086907469396 15.999 20 O 0.52155284739881 0.84357784101499 0.09086907469396 15.999 21 O 0.32202499361618 0.47844715260119 0.09086907469396 15.999 22 O 0.67797500638382 0.52155284739881 0.59086907469396 15.999 23 O 0.47844715260119 0.32202499361618 0.40913092530604 15.999 24 O 0.84357784101499 0.32202499361618 0.59086907469396 15.999 25 O 0.47844715260119 0.15642215898501 0.59086907469396 15.999 26 O 0.32202499361618 0.84357784101499 0.90913092530604 15.999 27 O 0.15642215898501 0.47844715260119 0.90913092530604 15.999 28 O 0.84357784101499 0.52155284739881 0.40913092530604 15.999 29 O 0.67797500638382 0.15642215898501 0.40913092530604 15.999 30 O 0.52155284739881 0.67797500638382 0.90913092530604 15.999 31 O 0.84357784101499 0.32202499361618 0.90913092530604 15.999 32 O 0.47844715260119 0.15642215898501 0.90913092530604 15.999 33 O 0.67797500638382 0.52155284739881 0.90913092530604 15.999 34 O 0.32202499361618 0.47844715260119 0.40913092530604 15.999 35 O 0.52155284739881 0.67797500638382 0.59086907469396 15.999 36 O 0.15642215898501 0.67797500638382 0.40913092530604 15.999 37 O 0.47844715260119 0.32202499361618 0.09086907469396 15.999 38 O 0.32202499361618 0.84357784101499 0.59086907469396 15.999 39 O 0.15642215898501 0.47844715260119 0.59086907469396 15.999 40 O 0.84357784101499 0.52155284739881 0.09086907469396 15.999 41 O 0.67797500638382 0.15642215898501 0.09086907469396 15.999 42 O 0.52155284739881 0.84357784101499 0.40913092530604 15.999 *43 Si 0.34185763849156 0.34185763849156 0.14260970764186 28.085 44 Si 0.00000000000000 0.65814236150844 0.14260970764186 28.085 45 Si 0.65814236150844 0.00000000000000 0.14260970764186 28.085 46 Si 0.34185763849156 0.00000000000000 0.64260970764186 28.085 47 Si 0.00000000000000 0.65814236150844 0.35739029235814 28.085 48 Si 0.65814236150844 0.65814236150844 0.64260970764186 28.085 49 Si 0.00000000000000 0.34185763849156 0.64260970764186 28.085 50 Si 0.65814236150844 0.65814236150844 0.85739029235814 28.085 51 Si 0.34185763849156 0.00000000000000 0.85739029235814 28.085 52 Si 0.65814236150844 0.00000000000000 0.35739029235814 28.085 53 Si 0.34185763849156 0.34185763849156 0.35739029235814 28.085 54 Si 0.00000000000000 0.34185763849156 0.85739029235814 28.085 *55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 *56 K 0.00000000000000 0.66724376291102 0.90876721033647 39.098 57 K 0.66724376291102 0.66724376291102 0.40876721033647 39.098 58 K 0.33275623708898 0.00000000000000 0.40876721033647 39.098 59 K 0.66724376291102 0.00000000000000 0.90876721033647 39.098 60 K 0.33275623708898 0.33275623708898 0.90876721033647 39.098 61 K 0.00000000000000 0.66724376291102 0.59123278966353 39.098 62 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 *63 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 64 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 65 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 66 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 67 K 0.33275623708898 0.33275623708898 0.59123278966353 39.098 68 K 0.00000000000000 0.33275623708898 0.09123278966353 39.098 69 K 0.33275623708898 0.00000000000000 0.09123278966353 39.098 70 K 0.66724376291102 0.00000000000000 0.59123278966353 39.098 71 K 0.00000000000000 0.33275623708898 0.40876721033647 39.098 72 K 0.66724376291102 0.66724376291102 0.09123278966353 39.098 *73 Ho 0.00000000000000 0.00000000000000 0.25000000000000 164.930 *74 Ho 0.33333333333333 0.66666666666667 0.00000000000000 164.930 75 Ho 0.66666666666667 0.33333333333333 0.50000000000000 164.930 76 Ho 0.66666666666667 0.33333333333333 0.00000000000000 164.930 77 Ho 0.33333333333333 0.66666666666667 0.50000000000000 164.930 78 Ho 0.00000000000000 0.00000000000000 0.75000000000000 164.930 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.844559308090693 0.000000000000000 0.000000000000000 b -4.922279654045346 8.525638449869096 0.000000000000000 c 0.000000000000000 0.000000000000000 14.335503140000000 Atomic positions (fractional): *1 O 0.00000000000000 0.58985815123522 0.25000000000000 15.999 > 1 2 O 0.58985815123522 0.58985815123522 0.75000000000000 15.999 > 2 3 O 0.41014184876478 0.00000000000000 0.75000000000000 15.999 > 3 4 O 0.58985815123522 0.00000000000000 0.25000000000000 15.999 > 4 5 O 0.41014184876478 0.41014184876478 0.25000000000000 15.999 > 5 6 O 0.00000000000000 0.41014184876478 0.75000000000000 15.999 > 6 *7 O 0.17633839765405 0.17633839765405 0.14875066912731 15.999 > 7 8 O 0.00000000000000 0.82366160234595 0.14875066912731 15.999 > 8 9 O 0.82366160234595 0.00000000000000 0.14875066912731 15.999 > 9 10 O 0.17633839765405 0.00000000000000 0.64875066912731 15.999 > 10 11 O 0.00000000000000 0.82366160234595 0.35124933087269 15.999 > 11 12 O 0.82366160234595 0.82366160234595 0.64875066912731 15.999 > 12 13 O 0.00000000000000 0.17633839765405 0.64875066912731 15.999 > 13 14 O 0.82366160234595 0.82366160234595 0.85124933087269 15.999 > 14 15 O 0.17633839765405 0.00000000000000 0.85124933087269 15.999 > 15 16 O 0.82366160234595 0.00000000000000 0.35124933087269 15.999 > 16 17 O 0.17633839765405 0.17633839765405 0.35124933087269 15.999 > 17 18 O 0.00000000000000 0.17633839765405 0.85124933087269 15.999 > 18 *19 O 0.15642215898501 0.67797500638382 0.09086907469396 15.999 > 19 20 O 0.52155284739881 0.84357784101499 0.09086907469396 15.999 > 20 21 O 0.32202499361618 0.47844715260119 0.09086907469396 15.999 > 21 22 O 0.67797500638382 0.52155284739881 0.59086907469396 15.999 > 22 23 O 0.47844715260119 0.32202499361618 0.40913092530604 15.999 > 23 24 O 0.84357784101499 0.32202499361618 0.59086907469396 15.999 > 24 25 O 0.47844715260119 0.15642215898501 0.59086907469396 15.999 > 25 26 O 0.32202499361618 0.84357784101499 0.90913092530604 15.999 > 26 27 O 0.15642215898501 0.47844715260119 0.90913092530604 15.999 > 27 28 O 0.84357784101499 0.52155284739881 0.40913092530604 15.999 > 28 29 O 0.67797500638382 0.15642215898501 0.40913092530604 15.999 > 29 30 O 0.52155284739881 0.67797500638382 0.90913092530604 15.999 > 30 31 O 0.84357784101499 0.32202499361618 0.90913092530604 15.999 > 31 32 O 0.47844715260119 0.15642215898501 0.90913092530604 15.999 > 32 33 O 0.67797500638382 0.52155284739881 0.90913092530604 15.999 > 33 34 O 0.32202499361618 0.47844715260119 0.40913092530604 15.999 > 34 35 O 0.52155284739881 0.67797500638382 0.59086907469396 15.999 > 35 36 O 0.15642215898501 0.67797500638382 0.40913092530604 15.999 > 36 37 O 0.47844715260119 0.32202499361618 0.09086907469396 15.999 > 37 38 O 0.32202499361618 0.84357784101499 0.59086907469396 15.999 > 38 39 O 0.15642215898501 0.47844715260119 0.59086907469396 15.999 > 39 40 O 0.84357784101499 0.52155284739881 0.09086907469396 15.999 > 40 41 O 0.67797500638382 0.15642215898501 0.09086907469396 15.999 > 41 42 O 0.52155284739881 0.84357784101499 0.40913092530604 15.999 > 42 *43 Si 0.34185763849156 0.34185763849156 0.14260970764186 28.085 > 43 44 Si 0.00000000000000 0.65814236150844 0.14260970764186 28.085 > 44 45 Si 0.65814236150844 0.00000000000000 0.14260970764186 28.085 > 45 46 Si 0.34185763849156 0.00000000000000 0.64260970764186 28.085 > 46 47 Si 0.00000000000000 0.65814236150844 0.35739029235814 28.085 > 47 48 Si 0.65814236150844 0.65814236150844 0.64260970764186 28.085 > 48 49 Si 0.00000000000000 0.34185763849156 0.64260970764186 28.085 > 49 50 Si 0.65814236150844 0.65814236150844 0.85739029235814 28.085 > 50 51 Si 0.34185763849156 0.00000000000000 0.85739029235814 28.085 > 51 52 Si 0.65814236150844 0.00000000000000 0.35739029235814 28.085 > 52 53 Si 0.34185763849156 0.34185763849156 0.35739029235814 28.085 > 53 54 Si 0.00000000000000 0.34185763849156 0.85739029235814 28.085 > 54 *55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 55 *56 K 0.00000000000000 0.66724376291102 0.90876721033647 39.098 > 56 57 K 0.66724376291102 0.66724376291102 0.40876721033647 39.098 > 57 58 K 0.33275623708898 0.00000000000000 0.40876721033647 39.098 > 58 59 K 0.66724376291102 0.00000000000000 0.90876721033647 39.098 > 59 60 K 0.33275623708898 0.33275623708898 0.90876721033647 39.098 > 60 61 K 0.00000000000000 0.66724376291102 0.59123278966353 39.098 > 61 62 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 62 *63 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 > 63 64 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 > 64 65 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 > 65 66 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 > 66 67 K 0.33275623708898 0.33275623708898 0.59123278966353 39.098 > 67 68 K 0.00000000000000 0.33275623708898 0.09123278966353 39.098 > 68 69 K 0.33275623708898 0.00000000000000 0.09123278966353 39.098 > 69 70 K 0.66724376291102 0.00000000000000 0.59123278966353 39.098 > 70 71 K 0.00000000000000 0.33275623708898 0.40876721033647 39.098 > 71 72 K 0.66724376291102 0.66724376291102 0.09123278966353 39.098 > 72 *73 Ho 0.00000000000000 0.00000000000000 0.25000000000000 164.930 > 73 *74 Ho 0.33333333333333 0.66666666666667 0.00000000000000 164.930 > 74 75 Ho 0.66666666666667 0.33333333333333 0.50000000000000 164.930 > 75 76 Ho 0.66666666666667 0.33333333333333 0.00000000000000 164.930 > 76 77 Ho 0.33333333333333 0.66666666666667 0.50000000000000 164.930 > 77 78 Ho 0.00000000000000 0.00000000000000 0.75000000000000 164.930 > 78 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.844559308090693 0.000000000000000 0.000000000000000 b -4.922279654045346 8.525638449869096 0.000000000000000 c 0.000000000000000 0.000000000000000 14.335503140000000 Atomic positions (fractional): *1 O 0.00000000000000 0.58985815123522 0.25000000000000 15.999 > 1 2 O 0.58985815123522 0.58985815123522 0.75000000000000 15.999 > 2 3 O 0.41014184876478 0.00000000000000 0.75000000000000 15.999 > 3 4 O 0.58985815123522 0.00000000000000 0.25000000000000 15.999 > 4 5 O 0.41014184876478 0.41014184876478 0.25000000000000 15.999 > 5 6 O 0.00000000000000 0.41014184876478 0.75000000000000 15.999 > 6 *7 O 0.17633839765405 0.17633839765405 0.14875066912731 15.999 > 7 8 O 0.00000000000000 0.82366160234595 0.14875066912731 15.999 > 8 9 O 0.82366160234595 0.00000000000000 0.14875066912731 15.999 > 9 10 O 0.17633839765405 0.00000000000000 0.64875066912731 15.999 > 10 11 O 0.00000000000000 0.82366160234595 0.35124933087269 15.999 > 11 12 O 0.82366160234595 0.82366160234595 0.64875066912731 15.999 > 12 13 O 0.00000000000000 0.17633839765405 0.64875066912731 15.999 > 13 14 O 0.82366160234595 0.82366160234595 0.85124933087269 15.999 > 14 15 O 0.17633839765405 0.00000000000000 0.85124933087269 15.999 > 15 16 O 0.82366160234595 0.00000000000000 0.35124933087269 15.999 > 16 17 O 0.17633839765405 0.17633839765405 0.35124933087269 15.999 > 17 18 O 0.00000000000000 0.17633839765405 0.85124933087269 15.999 > 18 *19 O 0.15642215898501 0.67797500638382 0.09086907469396 15.999 > 19 20 O 0.52155284739881 0.84357784101499 0.09086907469396 15.999 > 20 21 O 0.32202499361618 0.47844715260119 0.09086907469396 15.999 > 21 22 O 0.67797500638382 0.52155284739881 0.59086907469396 15.999 > 22 23 O 0.47844715260119 0.32202499361618 0.40913092530604 15.999 > 23 24 O 0.84357784101499 0.32202499361618 0.59086907469396 15.999 > 24 25 O 0.47844715260119 0.15642215898501 0.59086907469396 15.999 > 25 26 O 0.32202499361618 0.84357784101499 0.90913092530604 15.999 > 26 27 O 0.15642215898501 0.47844715260119 0.90913092530604 15.999 > 27 28 O 0.84357784101499 0.52155284739881 0.40913092530604 15.999 > 28 29 O 0.67797500638382 0.15642215898501 0.40913092530604 15.999 > 29 30 O 0.52155284739881 0.67797500638382 0.90913092530604 15.999 > 30 31 O 0.84357784101499 0.32202499361618 0.90913092530604 15.999 > 31 32 O 0.47844715260119 0.15642215898501 0.90913092530604 15.999 > 32 33 O 0.67797500638382 0.52155284739881 0.90913092530604 15.999 > 33 34 O 0.32202499361618 0.47844715260119 0.40913092530604 15.999 > 34 35 O 0.52155284739881 0.67797500638382 0.59086907469396 15.999 > 35 36 O 0.15642215898501 0.67797500638382 0.40913092530604 15.999 > 36 37 O 0.47844715260119 0.32202499361618 0.09086907469396 15.999 > 37 38 O 0.32202499361618 0.84357784101499 0.59086907469396 15.999 > 38 39 O 0.15642215898501 0.47844715260119 0.59086907469396 15.999 > 39 40 O 0.84357784101499 0.52155284739881 0.09086907469396 15.999 > 40 41 O 0.67797500638382 0.15642215898501 0.09086907469396 15.999 > 41 42 O 0.52155284739881 0.84357784101499 0.40913092530604 15.999 > 42 *43 Si 0.34185763849156 0.34185763849156 0.14260970764186 28.085 > 43 44 Si 0.00000000000000 0.65814236150844 0.14260970764186 28.085 > 44 45 Si 0.65814236150844 0.00000000000000 0.14260970764186 28.085 > 45 46 Si 0.34185763849156 0.00000000000000 0.64260970764186 28.085 > 46 47 Si 0.00000000000000 0.65814236150844 0.35739029235814 28.085 > 47 48 Si 0.65814236150844 0.65814236150844 0.64260970764186 28.085 > 48 49 Si 0.00000000000000 0.34185763849156 0.64260970764186 28.085 > 49 50 Si 0.65814236150844 0.65814236150844 0.85739029235814 28.085 > 50 51 Si 0.34185763849156 0.00000000000000 0.85739029235814 28.085 > 51 52 Si 0.65814236150844 0.00000000000000 0.35739029235814 28.085 > 52 53 Si 0.34185763849156 0.34185763849156 0.35739029235814 28.085 > 53 54 Si 0.00000000000000 0.34185763849156 0.85739029235814 28.085 > 54 *55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 55 *56 K 0.00000000000000 0.66724376291102 0.90876721033647 39.098 > 56 57 K 0.66724376291102 0.66724376291102 0.40876721033647 39.098 > 57 58 K 0.33275623708898 0.00000000000000 0.40876721033647 39.098 > 58 59 K 0.66724376291102 0.00000000000000 0.90876721033647 39.098 > 59 60 K 0.33275623708898 0.33275623708898 0.90876721033647 39.098 > 60 61 K 0.00000000000000 0.66724376291102 0.59123278966353 39.098 > 61 62 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 62 *63 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 > 63 64 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 > 64 65 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 > 65 66 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 > 66 67 K 0.33275623708898 0.33275623708898 0.59123278966353 39.098 > 67 68 K 0.00000000000000 0.33275623708898 0.09123278966353 39.098 > 68 69 K 0.33275623708898 0.00000000000000 0.09123278966353 39.098 > 69 70 K 0.66724376291102 0.00000000000000 0.59123278966353 39.098 > 70 71 K 0.00000000000000 0.33275623708898 0.40876721033647 39.098 > 71 72 K 0.66724376291102 0.66724376291102 0.09123278966353 39.098 > 72 *73 Ho 0.00000000000000 0.00000000000000 0.25000000000000 164.930 > 73 *74 Ho 0.33333333333333 0.66666666666667 0.00000000000000 164.930 > 74 75 Ho 0.66666666666667 0.33333333333333 0.50000000000000 164.930 > 75 76 Ho 0.66666666666667 0.33333333333333 0.00000000000000 164.930 > 76 77 Ho 0.33333333333333 0.66666666666667 0.50000000000000 164.930 > 77 78 Ho 0.00000000000000 0.00000000000000 0.75000000000000 164.930 > 78 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8090455 -0.0000000 0.0000000 0.0000000 2.8090455 0.0000000 0.0000000 0.0000000 2.8078863 -------------------------- Born effective charges -------------------------- 1 O -1.2420929 0.0536757 -0.0000000 0.0536757 -1.3040722 -0.0000000 -0.0000000 0.0000000 -3.0021227 2 O -1.2420929 -0.0536757 -0.0000000 -0.0536757 -1.3040722 -0.0000000 -0.0000000 0.0000000 -3.0021227 3 O -1.3350619 0.0000000 -0.0000000 -0.0000000 -1.2111032 -0.0000000 -0.0000000 0.0000000 -3.0021227 4 O -1.3350619 0.0000000 -0.0000000 -0.0000000 -1.2111032 -0.0000000 -0.0000000 0.0000000 -3.0021227 5 O -1.2420929 -0.0536757 -0.0000000 -0.0536757 -1.3040722 -0.0000000 -0.0000000 0.0000000 -3.0021227 6 O -1.2420929 0.0536757 -0.0000000 0.0536757 -1.3040722 -0.0000000 -0.0000000 0.0000000 -3.0021227 7 O -1.6425205 -0.6015970 0.2460439 -0.6015970 -2.3371849 0.4261605 0.2403374 0.4162766 -1.6922322 8 O -1.6425205 0.6015970 0.2460439 0.6015970 -2.3371849 -0.4261605 0.2403374 -0.4162766 -1.6922322 9 O -2.6845170 0.0000000 -0.4920878 -0.0000000 -1.2951884 -0.0000000 -0.4806749 0.0000000 -1.6922322 10 O -2.6845170 0.0000000 0.4920878 -0.0000000 -1.2951884 -0.0000000 0.4806749 -0.0000000 -1.6922322 11 O -1.6425205 0.6015970 -0.2460439 0.6015970 -2.3371849 0.4261605 -0.2403374 0.4162766 -1.6922322 12 O -1.6425205 -0.6015970 -0.2460439 -0.6015970 -2.3371849 -0.4261605 -0.2403374 -0.4162766 -1.6922322 13 O -1.6425205 0.6015970 -0.2460439 0.6015970 -2.3371849 0.4261605 -0.2403374 0.4162766 -1.6922322 14 O -1.6425205 -0.6015970 0.2460439 -0.6015970 -2.3371849 0.4261605 0.2403374 0.4162766 -1.6922322 15 O -2.6845170 0.0000000 -0.4920878 -0.0000000 -1.2951884 -0.0000000 -0.4806749 0.0000000 -1.6922322 16 O -2.6845170 0.0000000 0.4920878 -0.0000000 -1.2951884 -0.0000000 0.4806749 -0.0000000 -1.6922322 17 O -1.6425205 -0.6015970 -0.2460439 -0.6015970 -2.3371849 -0.4261605 -0.2403374 -0.4162766 -1.6922322 18 O -1.6425205 0.6015970 0.2460439 0.6015970 -2.3371849 -0.4261605 0.2403374 -0.4162766 -1.6922322 19 O -2.6914030 -0.0399209 0.8148195 -0.0927118 -1.4271032 -0.0029746 0.8070665 -0.0368198 -1.8264561 20 O -1.6857465 -0.4879043 -0.4099859 -0.5406952 -2.4327597 -0.7041671 -0.4354201 -0.6805302 -1.8264561 21 O -1.8006098 0.6070115 -0.4048336 0.5542206 -2.3178964 0.7071417 -0.3716464 0.7173500 -1.8264561 22 O -1.8006098 0.6070115 0.4048336 0.5542206 -2.3178964 -0.7071417 0.3716464 -0.7173500 -1.8264561 23 O -2.6914030 0.0399209 -0.8148195 0.0927118 -1.4271032 -0.0029746 -0.8070665 -0.0368198 -1.8264561 24 O -2.6914030 -0.0399209 -0.8148195 -0.0927118 -1.4271032 0.0029746 -0.8070665 0.0368198 -1.8264561 25 O -1.6857465 -0.4879043 0.4099859 -0.5406952 -2.4327597 0.7041671 0.4354201 0.6805302 -1.8264561 26 O -1.6857465 0.4879043 -0.4099859 0.5406952 -2.4327597 0.7041671 -0.4354201 0.6805302 -1.8264561 27 O -1.8006098 -0.6070115 -0.4048336 -0.5542206 -2.3178964 -0.7071417 -0.3716464 -0.7173500 -1.8264561 28 O -1.8006098 -0.6070115 0.4048336 -0.5542206 -2.3178964 0.7071417 0.3716464 0.7173500 -1.8264561 29 O -1.6857465 0.4879043 0.4099859 0.5406952 -2.4327597 -0.7041671 0.4354201 -0.6805302 -1.8264561 30 O -2.6914030 0.0399209 0.8148195 0.0927118 -1.4271032 0.0029746 0.8070665 0.0368198 -1.8264561 31 O -2.6914030 -0.0399209 0.8148195 -0.0927118 -1.4271032 -0.0029746 0.8070665 -0.0368198 -1.8264561 32 O -1.6857465 -0.4879043 -0.4099859 -0.5406952 -2.4327597 -0.7041671 -0.4354201 -0.6805302 -1.8264561 33 O -1.8006098 0.6070115 -0.4048336 0.5542206 -2.3178964 0.7071417 -0.3716464 0.7173500 -1.8264561 34 O -1.8006098 0.6070115 0.4048336 0.5542206 -2.3178964 -0.7071417 0.3716464 -0.7173500 -1.8264561 35 O -2.6914030 0.0399209 -0.8148195 0.0927118 -1.4271032 -0.0029746 -0.8070665 -0.0368198 -1.8264561 36 O -2.6914030 -0.0399209 -0.8148195 -0.0927118 -1.4271032 0.0029746 -0.8070665 0.0368198 -1.8264561 37 O -2.6914030 0.0399209 0.8148195 0.0927118 -1.4271032 0.0029746 0.8070665 0.0368198 -1.8264561 38 O -1.6857465 0.4879043 0.4099859 0.5406952 -2.4327597 -0.7041671 0.4354201 -0.6805302 -1.8264561 39 O -1.8006098 -0.6070115 0.4048336 -0.5542206 -2.3178964 0.7071417 0.3716464 0.7173500 -1.8264561 40 O -1.8006098 -0.6070115 -0.4048336 -0.5542206 -2.3178964 -0.7071417 -0.3716464 -0.7173500 -1.8264561 41 O -1.6857465 0.4879043 -0.4099859 0.5406952 -2.4327597 0.7041671 -0.4354201 0.6805302 -1.8264561 42 O -1.6857465 -0.4879043 0.4099859 -0.5406952 -2.4327597 0.7041671 0.4354201 0.6805302 -1.8264561 43 Si 3.0269321 -0.0210392 -0.1729262 -0.0210392 3.0026381 -0.2995170 -0.1403390 -0.2430742 3.1497239 44 Si 3.0269321 0.0210392 -0.1729262 0.0210392 3.0026381 0.2995170 -0.1403390 0.2430742 3.1497239 45 Si 2.9904911 0.0000000 0.3458524 -0.0000000 3.0390791 -0.0000000 0.2806779 -0.0000000 3.1497239 46 Si 2.9904911 0.0000000 -0.3458524 -0.0000000 3.0390791 -0.0000000 -0.2806779 0.0000000 3.1497239 47 Si 3.0269321 0.0210392 0.1729262 0.0210392 3.0026381 -0.2995170 0.1403390 -0.2430742 3.1497239 48 Si 3.0269321 -0.0210392 0.1729262 -0.0210392 3.0026381 0.2995170 0.1403390 0.2430742 3.1497239 49 Si 3.0269321 0.0210392 0.1729262 0.0210392 3.0026381 -0.2995170 0.1403390 -0.2430742 3.1497239 50 Si 3.0269321 -0.0210392 -0.1729262 -0.0210392 3.0026381 -0.2995170 -0.1403390 -0.2430742 3.1497239 51 Si 2.9904911 0.0000000 0.3458524 -0.0000000 3.0390791 -0.0000000 0.2806779 -0.0000000 3.1497239 52 Si 2.9904911 0.0000000 -0.3458524 -0.0000000 3.0390791 -0.0000000 -0.2806779 0.0000000 3.1497239 53 Si 3.0269321 -0.0210392 0.1729262 -0.0210392 3.0026381 0.2995170 0.1403390 0.2430742 3.1497239 54 Si 3.0269321 0.0210392 -0.1729262 0.0210392 3.0026381 0.2995170 -0.1403390 0.2430742 3.1497239 55 K 1.0859886 -0.0000000 -0.0000000 -0.0000000 1.0859886 -0.0000000 -0.0000000 0.0000000 1.4521922 56 K 1.2790913 0.0432306 0.0429845 0.0432306 1.2291728 -0.0744513 0.0447375 -0.0774876 1.0143241 57 K 1.2790913 -0.0432306 -0.0429845 -0.0432306 1.2291728 -0.0744513 -0.0447375 -0.0774876 1.0143241 58 K 1.2042136 0.0000000 0.0859690 -0.0000000 1.3040505 -0.0000000 0.0894749 -0.0000000 1.0143241 59 K 1.2042136 0.0000000 -0.0859690 -0.0000000 1.3040505 -0.0000000 -0.0894749 0.0000000 1.0143241 60 K 1.2790913 -0.0432306 0.0429845 -0.0432306 1.2291728 0.0744513 0.0447375 0.0774876 1.0143241 61 K 1.2790913 0.0432306 -0.0429845 0.0432306 1.2291728 0.0744513 -0.0447375 0.0774876 1.0143241 62 K 1.0859886 -0.0000000 -0.0000000 -0.0000000 1.0859886 -0.0000000 -0.0000000 0.0000000 1.4521922 63 K 1.0944411 0.0122907 -0.0000000 -0.0122907 1.0944411 -0.0000000 -0.0000000 0.0000000 1.3434464 64 K 1.0944411 0.0122907 -0.0000000 -0.0122907 1.0944411 -0.0000000 -0.0000000 0.0000000 1.3434464 65 K 1.0944411 -0.0122907 -0.0000000 0.0122907 1.0944411 -0.0000000 -0.0000000 0.0000000 1.3434464 66 K 1.0944411 -0.0122907 -0.0000000 0.0122907 1.0944411 -0.0000000 -0.0000000 0.0000000 1.3434464 67 K 1.2790913 -0.0432306 -0.0429845 -0.0432306 1.2291728 -0.0744513 -0.0447375 -0.0774876 1.0143241 68 K 1.2790913 0.0432306 0.0429845 0.0432306 1.2291728 -0.0744513 0.0447375 -0.0774876 1.0143241 69 K 1.2042136 0.0000000 -0.0859690 -0.0000000 1.3040505 -0.0000000 -0.0894749 0.0000000 1.0143241 70 K 1.2042136 0.0000000 0.0859690 -0.0000000 1.3040505 -0.0000000 0.0894749 -0.0000000 1.0143241 71 K 1.2790913 0.0432306 -0.0429845 0.0432306 1.2291728 0.0744513 -0.0447375 0.0774876 1.0143241 72 K 1.2790913 -0.0432306 0.0429845 -0.0432306 1.2291728 0.0744513 0.0447375 0.0774876 1.0143241 73 Ho 3.3994846 -0.0000000 -0.0000000 -0.0000000 3.3994846 -0.0000000 -0.0000000 0.0000000 4.1126185 74 Ho 4.0907714 -0.0000000 -0.0000000 -0.0000000 4.0907714 -0.0000000 -0.0000000 0.0000000 3.9206212 75 Ho 4.0907714 -0.0000000 -0.0000000 -0.0000000 4.0907714 -0.0000000 -0.0000000 0.0000000 3.9206212 76 Ho 4.0907714 -0.0000000 -0.0000000 -0.0000000 4.0907714 -0.0000000 -0.0000000 0.0000000 3.9206212 77 Ho 4.0907714 -0.0000000 -0.0000000 -0.0000000 4.0907714 -0.0000000 -0.0000000 0.0000000 3.9206212 78 Ho 3.3994846 -0.0000000 -0.0000000 -0.0000000 3.3994846 -0.0000000 -0.0000000 0.0000000 4.1126185 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 234/234 Permutation basis: 27261/27261 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1252 Number of blocks in projector: 669 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 577 Use submatrix version of eigh solver. (1) Block: 577 / 577 (2) Block: 250 / 577 (2) 233 eigenvectors found. (2) Block: 500 / 577 (2) 235 eigenvectors found. (2) Block: 577 / 577 (2) 66 eigenvectors found. (2) Complementary block size: 43 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 560 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 486 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 189 Use standard eigh solver. Tree of FC basis block matrices: - (1252, 1216), data: False |-- (189, 180), data: True |-- (486, 476), data: True |-- (577, 560), data: False |-- (577, 560), data: False |-- (577, 26), data: (577, 43) @ (43, 26) |-- (77, 66), data: True |-- (250, 235), data: True |-- (250, 233), data: True ----- Solver_atoms: 1 -- 78 / 78 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 400 - Time: 1.103 Solver_block: 200 / 400 - Time: 1.089 Solver_block: 300 / 400 - Time: 1.143 Solver_block: 400 / 400 - Time: 1.110 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.684 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 234/234 Permutation basis: 27261/27261 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1252 Number of blocks in projector: 669 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 577 Use submatrix version of eigh solver. (1) Block: 577 / 577 (2) Block: 250 / 577 (2) 233 eigenvectors found. (2) Block: 500 / 577 (2) 235 eigenvectors found. (2) Block: 577 / 577 (2) 66 eigenvectors found. (2) Complementary block size: 43 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 560 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 486 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 189 Use standard eigh solver. Tree of FC basis block matrices: - (1252, 1216), data: False |-- (189, 180), data: True |-- (486, 476), data: True |-- (577, 560), data: False |-- (577, 560), data: False |-- (577, 26), data: (577, 43) @ (43, 26) |-- (77, 66), data: True |-- (250, 235), data: True |-- (250, 233), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 02:09:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:09:31]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mcm (193) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.844559308090693 0.000000000000000 0.000000000000000 b -4.922279654045346 8.525638449869096 0.000000000000000 c 0.000000000000000 0.000000000000000 14.335503140000000 Atomic positions (fractional): 1 O 0.00000000000000 0.58985815123522 0.25000000000000 15.999 2 O 0.58985815123522 0.58985815123522 0.75000000000000 15.999 3 O 0.41014184876478 0.00000000000000 0.75000000000000 15.999 4 O 0.58985815123522 0.00000000000000 0.25000000000000 15.999 5 O 0.41014184876478 0.41014184876478 0.25000000000000 15.999 6 O 0.00000000000000 0.41014184876478 0.75000000000000 15.999 7 O 0.17633839765405 0.17633839765405 0.14875066912731 15.999 8 O 0.00000000000000 0.82366160234595 0.14875066912731 15.999 9 O 0.82366160234595 0.00000000000000 0.14875066912731 15.999 10 O 0.17633839765405 0.00000000000000 0.64875066912731 15.999 11 O 0.00000000000000 0.82366160234595 0.35124933087269 15.999 12 O 0.82366160234595 0.82366160234595 0.64875066912731 15.999 13 O 0.00000000000000 0.17633839765405 0.64875066912731 15.999 14 O 0.82366160234595 0.82366160234595 0.85124933087269 15.999 15 O 0.17633839765405 0.00000000000000 0.85124933087269 15.999 16 O 0.82366160234595 0.00000000000000 0.35124933087269 15.999 17 O 0.17633839765405 0.17633839765405 0.35124933087269 15.999 18 O 0.00000000000000 0.17633839765405 0.85124933087269 15.999 19 O 0.15642215898501 0.67797500638382 0.09086907469396 15.999 20 O 0.52155284739881 0.84357784101499 0.09086907469396 15.999 21 O 0.32202499361618 0.47844715260119 0.09086907469396 15.999 22 O 0.67797500638382 0.52155284739881 0.59086907469396 15.999 23 O 0.47844715260119 0.32202499361618 0.40913092530604 15.999 24 O 0.84357784101499 0.32202499361618 0.59086907469396 15.999 25 O 0.47844715260119 0.15642215898501 0.59086907469396 15.999 26 O 0.32202499361618 0.84357784101499 0.90913092530604 15.999 27 O 0.15642215898501 0.47844715260119 0.90913092530604 15.999 28 O 0.84357784101499 0.52155284739881 0.40913092530604 15.999 29 O 0.67797500638382 0.15642215898501 0.40913092530604 15.999 30 O 0.52155284739881 0.67797500638382 0.90913092530604 15.999 31 O 0.84357784101499 0.32202499361618 0.90913092530604 15.999 32 O 0.47844715260119 0.15642215898501 0.90913092530604 15.999 33 O 0.67797500638382 0.52155284739881 0.90913092530604 15.999 34 O 0.32202499361618 0.47844715260119 0.40913092530604 15.999 35 O 0.52155284739881 0.67797500638382 0.59086907469396 15.999 36 O 0.15642215898501 0.67797500638382 0.40913092530604 15.999 37 O 0.47844715260119 0.32202499361618 0.09086907469396 15.999 38 O 0.32202499361618 0.84357784101499 0.59086907469396 15.999 39 O 0.15642215898501 0.47844715260119 0.59086907469396 15.999 40 O 0.84357784101499 0.52155284739881 0.09086907469396 15.999 41 O 0.67797500638382 0.15642215898501 0.09086907469396 15.999 42 O 0.52155284739881 0.84357784101499 0.40913092530604 15.999 43 Si 0.34185763849156 0.34185763849156 0.14260970764186 28.085 44 Si 0.00000000000000 0.65814236150844 0.14260970764186 28.085 45 Si 0.65814236150844 0.00000000000000 0.14260970764186 28.085 46 Si 0.34185763849156 0.00000000000000 0.64260970764186 28.085 47 Si 0.00000000000000 0.65814236150844 0.35739029235814 28.085 48 Si 0.65814236150844 0.65814236150844 0.64260970764186 28.085 49 Si 0.00000000000000 0.34185763849156 0.64260970764186 28.085 50 Si 0.65814236150844 0.65814236150844 0.85739029235814 28.085 51 Si 0.34185763849156 0.00000000000000 0.85739029235814 28.085 52 Si 0.65814236150844 0.00000000000000 0.35739029235814 28.085 53 Si 0.34185763849156 0.34185763849156 0.35739029235814 28.085 54 Si 0.00000000000000 0.34185763849156 0.85739029235814 28.085 55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 56 K 0.00000000000000 0.66724376291102 0.90876721033647 39.098 57 K 0.66724376291102 0.66724376291102 0.40876721033647 39.098 58 K 0.33275623708898 0.00000000000000 0.40876721033647 39.098 59 K 0.66724376291102 0.00000000000000 0.90876721033647 39.098 60 K 0.33275623708898 0.33275623708898 0.90876721033647 39.098 61 K 0.00000000000000 0.66724376291102 0.59123278966353 39.098 62 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 63 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 64 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 65 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 66 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 67 K 0.33275623708898 0.33275623708898 0.59123278966353 39.098 68 K 0.00000000000000 0.33275623708898 0.09123278966353 39.098 69 K 0.33275623708898 0.00000000000000 0.09123278966353 39.098 70 K 0.66724376291102 0.00000000000000 0.59123278966353 39.098 71 K 0.00000000000000 0.33275623708898 0.40876721033647 39.098 72 K 0.66724376291102 0.66724376291102 0.09123278966353 39.098 73 Ho 0.00000000000000 0.00000000000000 0.25000000000000 164.930 74 Ho 0.33333333333333 0.66666666666667 0.00000000000000 164.930 75 Ho 0.66666666666667 0.33333333333333 0.50000000000000 164.930 76 Ho 0.66666666666667 0.33333333333333 0.00000000000000 164.930 77 Ho 0.33333333333333 0.66666666666667 0.50000000000000 164.930 78 Ho 0.00000000000000 0.00000000000000 0.75000000000000 164.930 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.844559308090693 0.000000000000000 0.000000000000000 b -4.922279654045346 8.525638449869096 0.000000000000000 c 0.000000000000000 0.000000000000000 14.335503140000000 Atomic positions (fractional): 1 O 0.00000000000000 0.58985815123522 0.25000000000000 15.999 > 1 2 O 0.58985815123522 0.58985815123522 0.75000000000000 15.999 > 2 3 O 0.41014184876478 0.00000000000000 0.75000000000000 15.999 > 3 4 O 0.58985815123522 0.00000000000000 0.25000000000000 15.999 > 4 5 O 0.41014184876478 0.41014184876478 0.25000000000000 15.999 > 5 6 O 0.00000000000000 0.41014184876478 0.75000000000000 15.999 > 6 7 O 0.17633839765405 0.17633839765405 0.14875066912731 15.999 > 7 8 O 0.00000000000000 0.82366160234595 0.14875066912731 15.999 > 8 9 O 0.82366160234595 0.00000000000000 0.14875066912731 15.999 > 9 10 O 0.17633839765405 0.00000000000000 0.64875066912731 15.999 > 10 11 O 0.00000000000000 0.82366160234595 0.35124933087269 15.999 > 11 12 O 0.82366160234595 0.82366160234595 0.64875066912731 15.999 > 12 13 O 0.00000000000000 0.17633839765405 0.64875066912731 15.999 > 13 14 O 0.82366160234595 0.82366160234595 0.85124933087269 15.999 > 14 15 O 0.17633839765405 0.00000000000000 0.85124933087269 15.999 > 15 16 O 0.82366160234595 0.00000000000000 0.35124933087269 15.999 > 16 17 O 0.17633839765405 0.17633839765405 0.35124933087269 15.999 > 17 18 O 0.00000000000000 0.17633839765405 0.85124933087269 15.999 > 18 19 O 0.15642215898501 0.67797500638382 0.09086907469396 15.999 > 19 20 O 0.52155284739881 0.84357784101499 0.09086907469396 15.999 > 20 21 O 0.32202499361618 0.47844715260119 0.09086907469396 15.999 > 21 22 O 0.67797500638382 0.52155284739881 0.59086907469396 15.999 > 22 23 O 0.47844715260119 0.32202499361618 0.40913092530604 15.999 > 23 24 O 0.84357784101499 0.32202499361618 0.59086907469396 15.999 > 24 25 O 0.47844715260119 0.15642215898501 0.59086907469396 15.999 > 25 26 O 0.32202499361618 0.84357784101499 0.90913092530604 15.999 > 26 27 O 0.15642215898501 0.47844715260119 0.90913092530604 15.999 > 27 28 O 0.84357784101499 0.52155284739881 0.40913092530604 15.999 > 28 29 O 0.67797500638382 0.15642215898501 0.40913092530604 15.999 > 29 30 O 0.52155284739881 0.67797500638382 0.90913092530604 15.999 > 30 31 O 0.84357784101499 0.32202499361618 0.90913092530604 15.999 > 31 32 O 0.47844715260119 0.15642215898501 0.90913092530604 15.999 > 32 33 O 0.67797500638382 0.52155284739881 0.90913092530604 15.999 > 33 34 O 0.32202499361618 0.47844715260119 0.40913092530604 15.999 > 34 35 O 0.52155284739881 0.67797500638382 0.59086907469396 15.999 > 35 36 O 0.15642215898501 0.67797500638382 0.40913092530604 15.999 > 36 37 O 0.47844715260119 0.32202499361618 0.09086907469396 15.999 > 37 38 O 0.32202499361618 0.84357784101499 0.59086907469396 15.999 > 38 39 O 0.15642215898501 0.47844715260119 0.59086907469396 15.999 > 39 40 O 0.84357784101499 0.52155284739881 0.09086907469396 15.999 > 40 41 O 0.67797500638382 0.15642215898501 0.09086907469396 15.999 > 41 42 O 0.52155284739881 0.84357784101499 0.40913092530604 15.999 > 42 43 Si 0.34185763849156 0.34185763849156 0.14260970764186 28.085 > 43 44 Si 0.00000000000000 0.65814236150844 0.14260970764186 28.085 > 44 45 Si 0.65814236150844 0.00000000000000 0.14260970764186 28.085 > 45 46 Si 0.34185763849156 0.00000000000000 0.64260970764186 28.085 > 46 47 Si 0.00000000000000 0.65814236150844 0.35739029235814 28.085 > 47 48 Si 0.65814236150844 0.65814236150844 0.64260970764186 28.085 > 48 49 Si 0.00000000000000 0.34185763849156 0.64260970764186 28.085 > 49 50 Si 0.65814236150844 0.65814236150844 0.85739029235814 28.085 > 50 51 Si 0.34185763849156 0.00000000000000 0.85739029235814 28.085 > 51 52 Si 0.65814236150844 0.00000000000000 0.35739029235814 28.085 > 52 53 Si 0.34185763849156 0.34185763849156 0.35739029235814 28.085 > 53 54 Si 0.00000000000000 0.34185763849156 0.85739029235814 28.085 > 54 55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 55 56 K 0.00000000000000 0.66724376291102 0.90876721033647 39.098 > 56 57 K 0.66724376291102 0.66724376291102 0.40876721033647 39.098 > 57 58 K 0.33275623708898 0.00000000000000 0.40876721033647 39.098 > 58 59 K 0.66724376291102 0.00000000000000 0.90876721033647 39.098 > 59 60 K 0.33275623708898 0.33275623708898 0.90876721033647 39.098 > 60 61 K 0.00000000000000 0.66724376291102 0.59123278966353 39.098 > 61 62 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 62 63 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 > 63 64 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 > 64 65 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 > 65 66 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 > 66 67 K 0.33275623708898 0.33275623708898 0.59123278966353 39.098 > 67 68 K 0.00000000000000 0.33275623708898 0.09123278966353 39.098 > 68 69 K 0.33275623708898 0.00000000000000 0.09123278966353 39.098 > 69 70 K 0.66724376291102 0.00000000000000 0.59123278966353 39.098 > 70 71 K 0.00000000000000 0.33275623708898 0.40876721033647 39.098 > 71 72 K 0.66724376291102 0.66724376291102 0.09123278966353 39.098 > 72 73 Ho 0.00000000000000 0.00000000000000 0.25000000000000 164.930 > 73 74 Ho 0.33333333333333 0.66666666666667 0.00000000000000 164.930 > 74 75 Ho 0.66666666666667 0.33333333333333 0.50000000000000 164.930 > 75 76 Ho 0.66666666666667 0.33333333333333 0.00000000000000 164.930 > 76 77 Ho 0.33333333333333 0.66666666666667 0.50000000000000 164.930 > 77 78 Ho 0.00000000000000 0.00000000000000 0.75000000000000 164.930 > 78 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8090455 -0.0000000 0.0000000 0.0000000 2.8090455 0.0000000 0.0000000 0.0000000 2.8078863 -------------------------- Born effective charges -------------------------- 1 O -1.2420929 0.0536757 -0.0000000 0.0536757 -1.3040722 -0.0000000 -0.0000000 0.0000000 -3.0021227 2 O -1.2420929 -0.0536757 -0.0000000 -0.0536757 -1.3040722 -0.0000000 -0.0000000 0.0000000 -3.0021227 3 O -1.3350619 0.0000000 -0.0000000 -0.0000000 -1.2111032 -0.0000000 -0.0000000 0.0000000 -3.0021227 4 O -1.3350619 0.0000000 -0.0000000 -0.0000000 -1.2111032 -0.0000000 -0.0000000 0.0000000 -3.0021227 5 O -1.2420929 -0.0536757 -0.0000000 -0.0536757 -1.3040722 -0.0000000 -0.0000000 0.0000000 -3.0021227 6 O -1.2420929 0.0536757 -0.0000000 0.0536757 -1.3040722 -0.0000000 -0.0000000 0.0000000 -3.0021227 7 O -1.6425205 -0.6015970 0.2460439 -0.6015970 -2.3371849 0.4261605 0.2403374 0.4162766 -1.6922322 8 O -1.6425205 0.6015970 0.2460439 0.6015970 -2.3371849 -0.4261605 0.2403374 -0.4162766 -1.6922322 9 O -2.6845170 0.0000000 -0.4920878 -0.0000000 -1.2951884 -0.0000000 -0.4806749 0.0000000 -1.6922322 10 O -2.6845170 0.0000000 0.4920878 -0.0000000 -1.2951884 -0.0000000 0.4806749 -0.0000000 -1.6922322 11 O -1.6425205 0.6015970 -0.2460439 0.6015970 -2.3371849 0.4261605 -0.2403374 0.4162766 -1.6922322 12 O -1.6425205 -0.6015970 -0.2460439 -0.6015970 -2.3371849 -0.4261605 -0.2403374 -0.4162766 -1.6922322 13 O -1.6425205 0.6015970 -0.2460439 0.6015970 -2.3371849 0.4261605 -0.2403374 0.4162766 -1.6922322 14 O -1.6425205 -0.6015970 0.2460439 -0.6015970 -2.3371849 0.4261605 0.2403374 0.4162766 -1.6922322 15 O -2.6845170 0.0000000 -0.4920878 -0.0000000 -1.2951884 -0.0000000 -0.4806749 0.0000000 -1.6922322 16 O -2.6845170 0.0000000 0.4920878 -0.0000000 -1.2951884 -0.0000000 0.4806749 -0.0000000 -1.6922322 17 O -1.6425205 -0.6015970 -0.2460439 -0.6015970 -2.3371849 -0.4261605 -0.2403374 -0.4162766 -1.6922322 18 O -1.6425205 0.6015970 0.2460439 0.6015970 -2.3371849 -0.4261605 0.2403374 -0.4162766 -1.6922322 19 O -2.6914030 -0.0399209 0.8148195 -0.0927118 -1.4271032 -0.0029746 0.8070665 -0.0368198 -1.8264561 20 O -1.6857465 -0.4879043 -0.4099859 -0.5406952 -2.4327597 -0.7041671 -0.4354201 -0.6805302 -1.8264561 21 O -1.8006098 0.6070115 -0.4048336 0.5542206 -2.3178964 0.7071417 -0.3716464 0.7173500 -1.8264561 22 O -1.8006098 0.6070115 0.4048336 0.5542206 -2.3178964 -0.7071417 0.3716464 -0.7173500 -1.8264561 23 O -2.6914030 0.0399209 -0.8148195 0.0927118 -1.4271032 -0.0029746 -0.8070665 -0.0368198 -1.8264561 24 O -2.6914030 -0.0399209 -0.8148195 -0.0927118 -1.4271032 0.0029746 -0.8070665 0.0368198 -1.8264561 25 O -1.6857465 -0.4879043 0.4099859 -0.5406952 -2.4327597 0.7041671 0.4354201 0.6805302 -1.8264561 26 O -1.6857465 0.4879043 -0.4099859 0.5406952 -2.4327597 0.7041671 -0.4354201 0.6805302 -1.8264561 27 O -1.8006098 -0.6070115 -0.4048336 -0.5542206 -2.3178964 -0.7071417 -0.3716464 -0.7173500 -1.8264561 28 O -1.8006098 -0.6070115 0.4048336 -0.5542206 -2.3178964 0.7071417 0.3716464 0.7173500 -1.8264561 29 O -1.6857465 0.4879043 0.4099859 0.5406952 -2.4327597 -0.7041671 0.4354201 -0.6805302 -1.8264561 30 O -2.6914030 0.0399209 0.8148195 0.0927118 -1.4271032 0.0029746 0.8070665 0.0368198 -1.8264561 31 O -2.6914030 -0.0399209 0.8148195 -0.0927118 -1.4271032 -0.0029746 0.8070665 -0.0368198 -1.8264561 32 O -1.6857465 -0.4879043 -0.4099859 -0.5406952 -2.4327597 -0.7041671 -0.4354201 -0.6805302 -1.8264561 33 O -1.8006098 0.6070115 -0.4048336 0.5542206 -2.3178964 0.7071417 -0.3716464 0.7173500 -1.8264561 34 O -1.8006098 0.6070115 0.4048336 0.5542206 -2.3178964 -0.7071417 0.3716464 -0.7173500 -1.8264561 35 O -2.6914030 0.0399209 -0.8148195 0.0927118 -1.4271032 -0.0029746 -0.8070665 -0.0368198 -1.8264561 36 O -2.6914030 -0.0399209 -0.8148195 -0.0927118 -1.4271032 0.0029746 -0.8070665 0.0368198 -1.8264561 37 O -2.6914030 0.0399209 0.8148195 0.0927118 -1.4271032 0.0029746 0.8070665 0.0368198 -1.8264561 38 O -1.6857465 0.4879043 0.4099859 0.5406952 -2.4327597 -0.7041671 0.4354201 -0.6805302 -1.8264561 39 O -1.8006098 -0.6070115 0.4048336 -0.5542206 -2.3178964 0.7071417 0.3716464 0.7173500 -1.8264561 40 O -1.8006098 -0.6070115 -0.4048336 -0.5542206 -2.3178964 -0.7071417 -0.3716464 -0.7173500 -1.8264561 41 O -1.6857465 0.4879043 -0.4099859 0.5406952 -2.4327597 0.7041671 -0.4354201 0.6805302 -1.8264561 42 O -1.6857465 -0.4879043 0.4099859 -0.5406952 -2.4327597 0.7041671 0.4354201 0.6805302 -1.8264561 43 Si 3.0269321 -0.0210392 -0.1729262 -0.0210392 3.0026381 -0.2995170 -0.1403390 -0.2430742 3.1497239 44 Si 3.0269321 0.0210392 -0.1729262 0.0210392 3.0026381 0.2995170 -0.1403390 0.2430742 3.1497239 45 Si 2.9904911 0.0000000 0.3458524 -0.0000000 3.0390791 -0.0000000 0.2806779 -0.0000000 3.1497239 46 Si 2.9904911 0.0000000 -0.3458524 -0.0000000 3.0390791 -0.0000000 -0.2806779 0.0000000 3.1497239 47 Si 3.0269321 0.0210392 0.1729262 0.0210392 3.0026381 -0.2995170 0.1403390 -0.2430742 3.1497239 48 Si 3.0269321 -0.0210392 0.1729262 -0.0210392 3.0026381 0.2995170 0.1403390 0.2430742 3.1497239 49 Si 3.0269321 0.0210392 0.1729262 0.0210392 3.0026381 -0.2995170 0.1403390 -0.2430742 3.1497239 50 Si 3.0269321 -0.0210392 -0.1729262 -0.0210392 3.0026381 -0.2995170 -0.1403390 -0.2430742 3.1497239 51 Si 2.9904911 0.0000000 0.3458524 -0.0000000 3.0390791 -0.0000000 0.2806779 -0.0000000 3.1497239 52 Si 2.9904911 0.0000000 -0.3458524 -0.0000000 3.0390791 -0.0000000 -0.2806779 0.0000000 3.1497239 53 Si 3.0269321 -0.0210392 0.1729262 -0.0210392 3.0026381 0.2995170 0.1403390 0.2430742 3.1497239 54 Si 3.0269321 0.0210392 -0.1729262 0.0210392 3.0026381 0.2995170 -0.1403390 0.2430742 3.1497239 55 K 1.0859886 -0.0000000 -0.0000000 -0.0000000 1.0859886 -0.0000000 -0.0000000 0.0000000 1.4521922 56 K 1.2790913 0.0432306 0.0429845 0.0432306 1.2291728 -0.0744513 0.0447375 -0.0774876 1.0143241 57 K 1.2790913 -0.0432306 -0.0429845 -0.0432306 1.2291728 -0.0744513 -0.0447375 -0.0774876 1.0143241 58 K 1.2042136 0.0000000 0.0859690 -0.0000000 1.3040505 -0.0000000 0.0894749 -0.0000000 1.0143241 59 K 1.2042136 0.0000000 -0.0859690 -0.0000000 1.3040505 -0.0000000 -0.0894749 0.0000000 1.0143241 60 K 1.2790913 -0.0432306 0.0429845 -0.0432306 1.2291728 0.0744513 0.0447375 0.0774876 1.0143241 61 K 1.2790913 0.0432306 -0.0429845 0.0432306 1.2291728 0.0744513 -0.0447375 0.0774876 1.0143241 62 K 1.0859886 -0.0000000 -0.0000000 -0.0000000 1.0859886 -0.0000000 -0.0000000 0.0000000 1.4521922 63 K 1.0944411 0.0122907 -0.0000000 -0.0122907 1.0944411 -0.0000000 -0.0000000 0.0000000 1.3434464 64 K 1.0944411 0.0122907 -0.0000000 -0.0122907 1.0944411 -0.0000000 -0.0000000 0.0000000 1.3434464 65 K 1.0944411 -0.0122907 -0.0000000 0.0122907 1.0944411 -0.0000000 -0.0000000 0.0000000 1.3434464 66 K 1.0944411 -0.0122907 -0.0000000 0.0122907 1.0944411 -0.0000000 -0.0000000 0.0000000 1.3434464 67 K 1.2790913 -0.0432306 -0.0429845 -0.0432306 1.2291728 -0.0744513 -0.0447375 -0.0774876 1.0143241 68 K 1.2790913 0.0432306 0.0429845 0.0432306 1.2291728 -0.0744513 0.0447375 -0.0774876 1.0143241 69 K 1.2042136 0.0000000 -0.0859690 -0.0000000 1.3040505 -0.0000000 -0.0894749 0.0000000 1.0143241 70 K 1.2042136 0.0000000 0.0859690 -0.0000000 1.3040505 -0.0000000 0.0894749 -0.0000000 1.0143241 71 K 1.2790913 0.0432306 -0.0429845 0.0432306 1.2291728 0.0744513 -0.0447375 0.0774876 1.0143241 72 K 1.2790913 -0.0432306 0.0429845 -0.0432306 1.2291728 0.0744513 0.0447375 0.0774876 1.0143241 73 Ho 3.3994846 -0.0000000 -0.0000000 -0.0000000 3.3994846 -0.0000000 -0.0000000 0.0000000 4.1126185 74 Ho 4.0907714 -0.0000000 -0.0000000 -0.0000000 4.0907714 -0.0000000 -0.0000000 0.0000000 3.9206212 75 Ho 4.0907714 -0.0000000 -0.0000000 -0.0000000 4.0907714 -0.0000000 -0.0000000 0.0000000 3.9206212 76 Ho 4.0907714 -0.0000000 -0.0000000 -0.0000000 4.0907714 -0.0000000 -0.0000000 0.0000000 3.9206212 77 Ho 4.0907714 -0.0000000 -0.0000000 -0.0000000 4.0907714 -0.0000000 -0.0000000 0.0000000 3.9206212 78 Ho 3.3994846 -0.0000000 -0.0000000 -0.0000000 3.3994846 -0.0000000 -0.0000000 0.0000000 4.1126185 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 43, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 56, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 63, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 74, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:09:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:09:50]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mcm (193) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.844559308090693 0.000000000000000 0.000000000000000 b -4.922279654045346 8.525638449869096 0.000000000000000 c 0.000000000000000 0.000000000000000 14.335503140000000 Atomic positions (fractional): 1 O 0.00000000000000 0.58985815123522 0.25000000000000 15.999 2 O 0.58985815123522 0.58985815123522 0.75000000000000 15.999 3 O 0.41014184876478 0.00000000000000 0.75000000000000 15.999 4 O 0.58985815123522 0.00000000000000 0.25000000000000 15.999 5 O 0.41014184876478 0.41014184876478 0.25000000000000 15.999 6 O 0.00000000000000 0.41014184876478 0.75000000000000 15.999 7 O 0.17633839765405 0.17633839765405 0.14875066912731 15.999 8 O 0.00000000000000 0.82366160234595 0.14875066912731 15.999 9 O 0.82366160234595 0.00000000000000 0.14875066912731 15.999 10 O 0.17633839765405 0.00000000000000 0.64875066912731 15.999 11 O 0.00000000000000 0.82366160234595 0.35124933087269 15.999 12 O 0.82366160234595 0.82366160234595 0.64875066912731 15.999 13 O 0.00000000000000 0.17633839765405 0.64875066912731 15.999 14 O 0.82366160234595 0.82366160234595 0.85124933087269 15.999 15 O 0.17633839765405 0.00000000000000 0.85124933087269 15.999 16 O 0.82366160234595 0.00000000000000 0.35124933087269 15.999 17 O 0.17633839765405 0.17633839765405 0.35124933087269 15.999 18 O 0.00000000000000 0.17633839765405 0.85124933087269 15.999 19 O 0.15642215898501 0.67797500638382 0.09086907469396 15.999 20 O 0.52155284739881 0.84357784101499 0.09086907469396 15.999 21 O 0.32202499361618 0.47844715260119 0.09086907469396 15.999 22 O 0.67797500638382 0.52155284739881 0.59086907469396 15.999 23 O 0.47844715260119 0.32202499361618 0.40913092530604 15.999 24 O 0.84357784101499 0.32202499361618 0.59086907469396 15.999 25 O 0.47844715260119 0.15642215898501 0.59086907469396 15.999 26 O 0.32202499361618 0.84357784101499 0.90913092530604 15.999 27 O 0.15642215898501 0.47844715260119 0.90913092530604 15.999 28 O 0.84357784101499 0.52155284739881 0.40913092530604 15.999 29 O 0.67797500638382 0.15642215898501 0.40913092530604 15.999 30 O 0.52155284739881 0.67797500638382 0.90913092530604 15.999 31 O 0.84357784101499 0.32202499361618 0.90913092530604 15.999 32 O 0.47844715260119 0.15642215898501 0.90913092530604 15.999 33 O 0.67797500638382 0.52155284739881 0.90913092530604 15.999 34 O 0.32202499361618 0.47844715260119 0.40913092530604 15.999 35 O 0.52155284739881 0.67797500638382 0.59086907469396 15.999 36 O 0.15642215898501 0.67797500638382 0.40913092530604 15.999 37 O 0.47844715260119 0.32202499361618 0.09086907469396 15.999 38 O 0.32202499361618 0.84357784101499 0.59086907469396 15.999 39 O 0.15642215898501 0.47844715260119 0.59086907469396 15.999 40 O 0.84357784101499 0.52155284739881 0.09086907469396 15.999 41 O 0.67797500638382 0.15642215898501 0.09086907469396 15.999 42 O 0.52155284739881 0.84357784101499 0.40913092530604 15.999 43 Si 0.34185763849156 0.34185763849156 0.14260970764186 28.085 44 Si 0.00000000000000 0.65814236150844 0.14260970764186 28.085 45 Si 0.65814236150844 0.00000000000000 0.14260970764186 28.085 46 Si 0.34185763849156 0.00000000000000 0.64260970764186 28.085 47 Si 0.00000000000000 0.65814236150844 0.35739029235814 28.085 48 Si 0.65814236150844 0.65814236150844 0.64260970764186 28.085 49 Si 0.00000000000000 0.34185763849156 0.64260970764186 28.085 50 Si 0.65814236150844 0.65814236150844 0.85739029235814 28.085 51 Si 0.34185763849156 0.00000000000000 0.85739029235814 28.085 52 Si 0.65814236150844 0.00000000000000 0.35739029235814 28.085 53 Si 0.34185763849156 0.34185763849156 0.35739029235814 28.085 54 Si 0.00000000000000 0.34185763849156 0.85739029235814 28.085 55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 56 K 0.00000000000000 0.66724376291102 0.90876721033647 39.098 57 K 0.66724376291102 0.66724376291102 0.40876721033647 39.098 58 K 0.33275623708898 0.00000000000000 0.40876721033647 39.098 59 K 0.66724376291102 0.00000000000000 0.90876721033647 39.098 60 K 0.33275623708898 0.33275623708898 0.90876721033647 39.098 61 K 0.00000000000000 0.66724376291102 0.59123278966353 39.098 62 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 63 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 64 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 65 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 66 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 67 K 0.33275623708898 0.33275623708898 0.59123278966353 39.098 68 K 0.00000000000000 0.33275623708898 0.09123278966353 39.098 69 K 0.33275623708898 0.00000000000000 0.09123278966353 39.098 70 K 0.66724376291102 0.00000000000000 0.59123278966353 39.098 71 K 0.00000000000000 0.33275623708898 0.40876721033647 39.098 72 K 0.66724376291102 0.66724376291102 0.09123278966353 39.098 73 Ho 0.00000000000000 0.00000000000000 0.25000000000000 164.930 74 Ho 0.33333333333333 0.66666666666667 0.00000000000000 164.930 75 Ho 0.66666666666667 0.33333333333333 0.50000000000000 164.930 76 Ho 0.66666666666667 0.33333333333333 0.00000000000000 164.930 77 Ho 0.33333333333333 0.66666666666667 0.50000000000000 164.930 78 Ho 0.00000000000000 0.00000000000000 0.75000000000000 164.930 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.844559308090693 0.000000000000000 0.000000000000000 b -4.922279654045346 8.525638449869096 0.000000000000000 c 0.000000000000000 0.000000000000000 14.335503140000000 Atomic positions (fractional): 1 O 0.00000000000000 0.58985815123522 0.25000000000000 15.999 > 1 2 O 0.58985815123522 0.58985815123522 0.75000000000000 15.999 > 2 3 O 0.41014184876478 0.00000000000000 0.75000000000000 15.999 > 3 4 O 0.58985815123522 0.00000000000000 0.25000000000000 15.999 > 4 5 O 0.41014184876478 0.41014184876478 0.25000000000000 15.999 > 5 6 O 0.00000000000000 0.41014184876478 0.75000000000000 15.999 > 6 7 O 0.17633839765405 0.17633839765405 0.14875066912731 15.999 > 7 8 O 0.00000000000000 0.82366160234595 0.14875066912731 15.999 > 8 9 O 0.82366160234595 0.00000000000000 0.14875066912731 15.999 > 9 10 O 0.17633839765405 0.00000000000000 0.64875066912731 15.999 > 10 11 O 0.00000000000000 0.82366160234595 0.35124933087269 15.999 > 11 12 O 0.82366160234595 0.82366160234595 0.64875066912731 15.999 > 12 13 O 0.00000000000000 0.17633839765405 0.64875066912731 15.999 > 13 14 O 0.82366160234595 0.82366160234595 0.85124933087269 15.999 > 14 15 O 0.17633839765405 0.00000000000000 0.85124933087269 15.999 > 15 16 O 0.82366160234595 0.00000000000000 0.35124933087269 15.999 > 16 17 O 0.17633839765405 0.17633839765405 0.35124933087269 15.999 > 17 18 O 0.00000000000000 0.17633839765405 0.85124933087269 15.999 > 18 19 O 0.15642215898501 0.67797500638382 0.09086907469396 15.999 > 19 20 O 0.52155284739881 0.84357784101499 0.09086907469396 15.999 > 20 21 O 0.32202499361618 0.47844715260119 0.09086907469396 15.999 > 21 22 O 0.67797500638382 0.52155284739881 0.59086907469396 15.999 > 22 23 O 0.47844715260119 0.32202499361618 0.40913092530604 15.999 > 23 24 O 0.84357784101499 0.32202499361618 0.59086907469396 15.999 > 24 25 O 0.47844715260119 0.15642215898501 0.59086907469396 15.999 > 25 26 O 0.32202499361618 0.84357784101499 0.90913092530604 15.999 > 26 27 O 0.15642215898501 0.47844715260119 0.90913092530604 15.999 > 27 28 O 0.84357784101499 0.52155284739881 0.40913092530604 15.999 > 28 29 O 0.67797500638382 0.15642215898501 0.40913092530604 15.999 > 29 30 O 0.52155284739881 0.67797500638382 0.90913092530604 15.999 > 30 31 O 0.84357784101499 0.32202499361618 0.90913092530604 15.999 > 31 32 O 0.47844715260119 0.15642215898501 0.90913092530604 15.999 > 32 33 O 0.67797500638382 0.52155284739881 0.90913092530604 15.999 > 33 34 O 0.32202499361618 0.47844715260119 0.40913092530604 15.999 > 34 35 O 0.52155284739881 0.67797500638382 0.59086907469396 15.999 > 35 36 O 0.15642215898501 0.67797500638382 0.40913092530604 15.999 > 36 37 O 0.47844715260119 0.32202499361618 0.09086907469396 15.999 > 37 38 O 0.32202499361618 0.84357784101499 0.59086907469396 15.999 > 38 39 O 0.15642215898501 0.47844715260119 0.59086907469396 15.999 > 39 40 O 0.84357784101499 0.52155284739881 0.09086907469396 15.999 > 40 41 O 0.67797500638382 0.15642215898501 0.09086907469396 15.999 > 41 42 O 0.52155284739881 0.84357784101499 0.40913092530604 15.999 > 42 43 Si 0.34185763849156 0.34185763849156 0.14260970764186 28.085 > 43 44 Si 0.00000000000000 0.65814236150844 0.14260970764186 28.085 > 44 45 Si 0.65814236150844 0.00000000000000 0.14260970764186 28.085 > 45 46 Si 0.34185763849156 0.00000000000000 0.64260970764186 28.085 > 46 47 Si 0.00000000000000 0.65814236150844 0.35739029235814 28.085 > 47 48 Si 0.65814236150844 0.65814236150844 0.64260970764186 28.085 > 48 49 Si 0.00000000000000 0.34185763849156 0.64260970764186 28.085 > 49 50 Si 0.65814236150844 0.65814236150844 0.85739029235814 28.085 > 50 51 Si 0.34185763849156 0.00000000000000 0.85739029235814 28.085 > 51 52 Si 0.65814236150844 0.00000000000000 0.35739029235814 28.085 > 52 53 Si 0.34185763849156 0.34185763849156 0.35739029235814 28.085 > 53 54 Si 0.00000000000000 0.34185763849156 0.85739029235814 28.085 > 54 55 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 55 56 K 0.00000000000000 0.66724376291102 0.90876721033647 39.098 > 56 57 K 0.66724376291102 0.66724376291102 0.40876721033647 39.098 > 57 58 K 0.33275623708898 0.00000000000000 0.40876721033647 39.098 > 58 59 K 0.66724376291102 0.00000000000000 0.90876721033647 39.098 > 59 60 K 0.33275623708898 0.33275623708898 0.90876721033647 39.098 > 60 61 K 0.00000000000000 0.66724376291102 0.59123278966353 39.098 > 61 62 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 62 63 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 > 63 64 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 > 64 65 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 > 65 66 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 > 66 67 K 0.33275623708898 0.33275623708898 0.59123278966353 39.098 > 67 68 K 0.00000000000000 0.33275623708898 0.09123278966353 39.098 > 68 69 K 0.33275623708898 0.00000000000000 0.09123278966353 39.098 > 69 70 K 0.66724376291102 0.00000000000000 0.59123278966353 39.098 > 70 71 K 0.00000000000000 0.33275623708898 0.40876721033647 39.098 > 71 72 K 0.66724376291102 0.66724376291102 0.09123278966353 39.098 > 72 73 Ho 0.00000000000000 0.00000000000000 0.25000000000000 164.930 > 73 74 Ho 0.33333333333333 0.66666666666667 0.00000000000000 164.930 > 74 75 Ho 0.66666666666667 0.33333333333333 0.50000000000000 164.930 > 75 76 Ho 0.66666666666667 0.33333333333333 0.00000000000000 164.930 > 76 77 Ho 0.33333333333333 0.66666666666667 0.50000000000000 164.930 > 77 78 Ho 0.00000000000000 0.00000000000000 0.75000000000000 164.930 > 78 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8090455 -0.0000000 0.0000000 0.0000000 2.8090455 0.0000000 0.0000000 0.0000000 2.8078863 -------------------------- Born effective charges -------------------------- 1 O -1.2420929 0.0536757 -0.0000000 0.0536757 -1.3040722 -0.0000000 -0.0000000 0.0000000 -3.0021227 2 O -1.2420929 -0.0536757 -0.0000000 -0.0536757 -1.3040722 -0.0000000 -0.0000000 0.0000000 -3.0021227 3 O -1.3350619 0.0000000 -0.0000000 -0.0000000 -1.2111032 -0.0000000 -0.0000000 0.0000000 -3.0021227 4 O -1.3350619 0.0000000 -0.0000000 -0.0000000 -1.2111032 -0.0000000 -0.0000000 0.0000000 -3.0021227 5 O -1.2420929 -0.0536757 -0.0000000 -0.0536757 -1.3040722 -0.0000000 -0.0000000 0.0000000 -3.0021227 6 O -1.2420929 0.0536757 -0.0000000 0.0536757 -1.3040722 -0.0000000 -0.0000000 0.0000000 -3.0021227 7 O -1.6425205 -0.6015970 0.2460439 -0.6015970 -2.3371849 0.4261605 0.2403374 0.4162766 -1.6922322 8 O -1.6425205 0.6015970 0.2460439 0.6015970 -2.3371849 -0.4261605 0.2403374 -0.4162766 -1.6922322 9 O -2.6845170 0.0000000 -0.4920878 -0.0000000 -1.2951884 -0.0000000 -0.4806749 0.0000000 -1.6922322 10 O -2.6845170 0.0000000 0.4920878 -0.0000000 -1.2951884 -0.0000000 0.4806749 -0.0000000 -1.6922322 11 O -1.6425205 0.6015970 -0.2460439 0.6015970 -2.3371849 0.4261605 -0.2403374 0.4162766 -1.6922322 12 O -1.6425205 -0.6015970 -0.2460439 -0.6015970 -2.3371849 -0.4261605 -0.2403374 -0.4162766 -1.6922322 13 O -1.6425205 0.6015970 -0.2460439 0.6015970 -2.3371849 0.4261605 -0.2403374 0.4162766 -1.6922322 14 O -1.6425205 -0.6015970 0.2460439 -0.6015970 -2.3371849 0.4261605 0.2403374 0.4162766 -1.6922322 15 O -2.6845170 0.0000000 -0.4920878 -0.0000000 -1.2951884 -0.0000000 -0.4806749 0.0000000 -1.6922322 16 O -2.6845170 0.0000000 0.4920878 -0.0000000 -1.2951884 -0.0000000 0.4806749 -0.0000000 -1.6922322 17 O -1.6425205 -0.6015970 -0.2460439 -0.6015970 -2.3371849 -0.4261605 -0.2403374 -0.4162766 -1.6922322 18 O -1.6425205 0.6015970 0.2460439 0.6015970 -2.3371849 -0.4261605 0.2403374 -0.4162766 -1.6922322 19 O -2.6914030 -0.0399209 0.8148195 -0.0927118 -1.4271032 -0.0029746 0.8070665 -0.0368198 -1.8264561 20 O -1.6857465 -0.4879043 -0.4099859 -0.5406952 -2.4327597 -0.7041671 -0.4354201 -0.6805302 -1.8264561 21 O -1.8006098 0.6070115 -0.4048336 0.5542206 -2.3178964 0.7071417 -0.3716464 0.7173500 -1.8264561 22 O -1.8006098 0.6070115 0.4048336 0.5542206 -2.3178964 -0.7071417 0.3716464 -0.7173500 -1.8264561 23 O -2.6914030 0.0399209 -0.8148195 0.0927118 -1.4271032 -0.0029746 -0.8070665 -0.0368198 -1.8264561 24 O -2.6914030 -0.0399209 -0.8148195 -0.0927118 -1.4271032 0.0029746 -0.8070665 0.0368198 -1.8264561 25 O -1.6857465 -0.4879043 0.4099859 -0.5406952 -2.4327597 0.7041671 0.4354201 0.6805302 -1.8264561 26 O -1.6857465 0.4879043 -0.4099859 0.5406952 -2.4327597 0.7041671 -0.4354201 0.6805302 -1.8264561 27 O -1.8006098 -0.6070115 -0.4048336 -0.5542206 -2.3178964 -0.7071417 -0.3716464 -0.7173500 -1.8264561 28 O -1.8006098 -0.6070115 0.4048336 -0.5542206 -2.3178964 0.7071417 0.3716464 0.7173500 -1.8264561 29 O -1.6857465 0.4879043 0.4099859 0.5406952 -2.4327597 -0.7041671 0.4354201 -0.6805302 -1.8264561 30 O -2.6914030 0.0399209 0.8148195 0.0927118 -1.4271032 0.0029746 0.8070665 0.0368198 -1.8264561 31 O -2.6914030 -0.0399209 0.8148195 -0.0927118 -1.4271032 -0.0029746 0.8070665 -0.0368198 -1.8264561 32 O -1.6857465 -0.4879043 -0.4099859 -0.5406952 -2.4327597 -0.7041671 -0.4354201 -0.6805302 -1.8264561 33 O -1.8006098 0.6070115 -0.4048336 0.5542206 -2.3178964 0.7071417 -0.3716464 0.7173500 -1.8264561 34 O -1.8006098 0.6070115 0.4048336 0.5542206 -2.3178964 -0.7071417 0.3716464 -0.7173500 -1.8264561 35 O -2.6914030 0.0399209 -0.8148195 0.0927118 -1.4271032 -0.0029746 -0.8070665 -0.0368198 -1.8264561 36 O -2.6914030 -0.0399209 -0.8148195 -0.0927118 -1.4271032 0.0029746 -0.8070665 0.0368198 -1.8264561 37 O -2.6914030 0.0399209 0.8148195 0.0927118 -1.4271032 0.0029746 0.8070665 0.0368198 -1.8264561 38 O -1.6857465 0.4879043 0.4099859 0.5406952 -2.4327597 -0.7041671 0.4354201 -0.6805302 -1.8264561 39 O -1.8006098 -0.6070115 0.4048336 -0.5542206 -2.3178964 0.7071417 0.3716464 0.7173500 -1.8264561 40 O -1.8006098 -0.6070115 -0.4048336 -0.5542206 -2.3178964 -0.7071417 -0.3716464 -0.7173500 -1.8264561 41 O -1.6857465 0.4879043 -0.4099859 0.5406952 -2.4327597 0.7041671 -0.4354201 0.6805302 -1.8264561 42 O -1.6857465 -0.4879043 0.4099859 -0.5406952 -2.4327597 0.7041671 0.4354201 0.6805302 -1.8264561 43 Si 3.0269321 -0.0210392 -0.1729262 -0.0210392 3.0026381 -0.2995170 -0.1403390 -0.2430742 3.1497239 44 Si 3.0269321 0.0210392 -0.1729262 0.0210392 3.0026381 0.2995170 -0.1403390 0.2430742 3.1497239 45 Si 2.9904911 0.0000000 0.3458524 -0.0000000 3.0390791 -0.0000000 0.2806779 -0.0000000 3.1497239 46 Si 2.9904911 0.0000000 -0.3458524 -0.0000000 3.0390791 -0.0000000 -0.2806779 0.0000000 3.1497239 47 Si 3.0269321 0.0210392 0.1729262 0.0210392 3.0026381 -0.2995170 0.1403390 -0.2430742 3.1497239 48 Si 3.0269321 -0.0210392 0.1729262 -0.0210392 3.0026381 0.2995170 0.1403390 0.2430742 3.1497239 49 Si 3.0269321 0.0210392 0.1729262 0.0210392 3.0026381 -0.2995170 0.1403390 -0.2430742 3.1497239 50 Si 3.0269321 -0.0210392 -0.1729262 -0.0210392 3.0026381 -0.2995170 -0.1403390 -0.2430742 3.1497239 51 Si 2.9904911 0.0000000 0.3458524 -0.0000000 3.0390791 -0.0000000 0.2806779 -0.0000000 3.1497239 52 Si 2.9904911 0.0000000 -0.3458524 -0.0000000 3.0390791 -0.0000000 -0.2806779 0.0000000 3.1497239 53 Si 3.0269321 -0.0210392 0.1729262 -0.0210392 3.0026381 0.2995170 0.1403390 0.2430742 3.1497239 54 Si 3.0269321 0.0210392 -0.1729262 0.0210392 3.0026381 0.2995170 -0.1403390 0.2430742 3.1497239 55 K 1.0859886 -0.0000000 -0.0000000 -0.0000000 1.0859886 -0.0000000 -0.0000000 0.0000000 1.4521922 56 K 1.2790913 0.0432306 0.0429845 0.0432306 1.2291728 -0.0744513 0.0447375 -0.0774876 1.0143241 57 K 1.2790913 -0.0432306 -0.0429845 -0.0432306 1.2291728 -0.0744513 -0.0447375 -0.0774876 1.0143241 58 K 1.2042136 0.0000000 0.0859690 -0.0000000 1.3040505 -0.0000000 0.0894749 -0.0000000 1.0143241 59 K 1.2042136 0.0000000 -0.0859690 -0.0000000 1.3040505 -0.0000000 -0.0894749 0.0000000 1.0143241 60 K 1.2790913 -0.0432306 0.0429845 -0.0432306 1.2291728 0.0744513 0.0447375 0.0774876 1.0143241 61 K 1.2790913 0.0432306 -0.0429845 0.0432306 1.2291728 0.0744513 -0.0447375 0.0774876 1.0143241 62 K 1.0859886 -0.0000000 -0.0000000 -0.0000000 1.0859886 -0.0000000 -0.0000000 0.0000000 1.4521922 63 K 1.0944411 0.0122907 -0.0000000 -0.0122907 1.0944411 -0.0000000 -0.0000000 0.0000000 1.3434464 64 K 1.0944411 0.0122907 -0.0000000 -0.0122907 1.0944411 -0.0000000 -0.0000000 0.0000000 1.3434464 65 K 1.0944411 -0.0122907 -0.0000000 0.0122907 1.0944411 -0.0000000 -0.0000000 0.0000000 1.3434464 66 K 1.0944411 -0.0122907 -0.0000000 0.0122907 1.0944411 -0.0000000 -0.0000000 0.0000000 1.3434464 67 K 1.2790913 -0.0432306 -0.0429845 -0.0432306 1.2291728 -0.0744513 -0.0447375 -0.0774876 1.0143241 68 K 1.2790913 0.0432306 0.0429845 0.0432306 1.2291728 -0.0744513 0.0447375 -0.0774876 1.0143241 69 K 1.2042136 0.0000000 -0.0859690 -0.0000000 1.3040505 -0.0000000 -0.0894749 0.0000000 1.0143241 70 K 1.2042136 0.0000000 0.0859690 -0.0000000 1.3040505 -0.0000000 0.0894749 -0.0000000 1.0143241 71 K 1.2790913 0.0432306 -0.0429845 0.0432306 1.2291728 0.0744513 -0.0447375 0.0774876 1.0143241 72 K 1.2790913 -0.0432306 0.0429845 -0.0432306 1.2291728 0.0744513 0.0447375 0.0774876 1.0143241 73 Ho 3.3994846 -0.0000000 -0.0000000 -0.0000000 3.3994846 -0.0000000 -0.0000000 0.0000000 4.1126185 74 Ho 4.0907714 -0.0000000 -0.0000000 -0.0000000 4.0907714 -0.0000000 -0.0000000 0.0000000 3.9206212 75 Ho 4.0907714 -0.0000000 -0.0000000 -0.0000000 4.0907714 -0.0000000 -0.0000000 0.0000000 3.9206212 76 Ho 4.0907714 -0.0000000 -0.0000000 -0.0000000 4.0907714 -0.0000000 -0.0000000 0.0000000 3.9206212 77 Ho 4.0907714 -0.0000000 -0.0000000 -0.0000000 4.0907714 -0.0000000 -0.0000000 0.0000000 3.9206212 78 Ho 3.3994846 -0.0000000 -0.0000000 -0.0000000 3.3994846 -0.0000000 -0.0000000 0.0000000 4.1126185 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.39, Number of G-points: 299, Lambda: 0.07 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/14) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.664 ( 0.000 0.000 0.000) 0.000 1.828 ( 0.000 0.000 0.000) 0.000 1.828 ( 0.000 0.000 0.000) 0.000 1.843 ( 0.000 0.000 0.000) 0.000 1.843 ( 0.000 0.000 0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.181 ( 0.000 0.000 0.000) 0.000 2.181 ( 0.000 0.000 0.000) 0.000 2.434 ( 0.000 0.000 0.000) 0.000 2.434 ( 0.000 0.000 0.000) 0.000 2.441 ( 0.000 0.000 0.000) 0.000 2.441 ( 0.000 0.000 0.000) 0.000 2.690 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.750 ( 0.000 0.000 0.000) 0.000 2.752 ( 0.000 0.000 0.000) 0.000 2.832 ( 0.000 0.000 0.000) 0.000 2.832 ( 0.000 0.000 0.000) 0.000 2.845 ( 0.000 0.000 0.000) 0.000 2.983 ( 0.000 0.000 0.000) 0.000 3.099 ( 0.000 0.000 0.000) 0.000 3.099 ( 0.000 0.000 0.000) 0.000 3.104 ( 0.000 0.000 0.000) 0.000 3.151 ( 0.000 0.000 0.000) 0.000 3.151 ( 0.000 0.000 0.000) 0.000 3.173 ( 0.000 0.000 0.000) 0.000 3.173 ( 0.000 0.000 0.000) 0.000 3.194 ( 0.000 0.000 0.000) 0.000 3.194 ( 0.000 0.000 0.000) 0.000 3.312 ( 0.000 0.000 0.000) 0.000 3.312 ( 0.000 0.000 0.000) 0.000 3.385 ( 0.000 0.000 0.000) 0.000 3.385 ( 0.000 0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.403 ( 0.000 0.000 0.000) 0.000 3.425 ( 0.000 0.000 0.000) 0.000 3.428 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.510 ( 0.000 0.000 0.000) 0.000 3.564 ( 0.000 0.000 0.000) 0.000 3.564 ( 0.000 0.000 0.000) 0.000 3.617 ( 0.000 0.000 0.000) 0.000 3.617 ( 0.000 0.000 0.000) 0.000 3.621 ( 0.000 0.000 0.000) 0.000 3.621 ( 0.000 0.000 0.000) 0.000 3.734 ( 0.000 0.000 0.000) 0.000 3.815 ( 0.000 0.000 0.000) 0.000 3.901 ( 0.000 0.000 0.000) 0.000 3.901 ( 0.000 0.000 0.000) 0.000 3.921 ( 0.000 0.000 0.000) 0.000 3.921 ( 0.000 0.000 0.000) 0.000 3.990 ( 0.000 0.000 0.000) 0.000 4.083 ( 0.000 0.000 0.000) 0.000 4.210 ( 0.000 0.000 0.000) 0.000 4.262 ( 0.000 0.000 0.000) 0.000 4.262 ( 0.000 0.000 0.000) 0.000 4.273 ( 0.000 0.000 0.000) 0.000 4.273 ( 0.000 0.000 0.000) 0.000 4.290 ( 0.000 0.000 0.000) 0.000 4.290 ( 0.000 0.000 0.000) 0.000 4.293 ( 0.000 0.000 0.000) 0.000 4.348 ( 0.000 0.000 0.000) 0.000 4.351 ( 0.000 0.000 0.000) 0.000 4.351 ( 0.000 0.000 0.000) 0.000 4.427 ( 0.000 0.000 0.000) 0.000 4.690 ( 0.000 0.000 0.000) 0.000 4.690 ( 0.000 0.000 0.000) 0.000 4.720 ( 0.000 0.000 0.000) 0.000 4.749 ( 0.000 0.000 0.000) 0.000 4.872 ( 0.000 0.000 0.000) 0.000 4.932 ( 0.000 0.000 0.000) 0.000 4.932 ( 0.000 0.000 0.000) 0.000 4.950 ( 0.000 0.000 0.000) 0.000 4.990 ( 0.000 0.000 0.000) 0.000 4.998 ( 0.000 0.000 0.000) 0.000 5.049 ( 0.000 0.000 0.000) 0.000 5.097 ( 0.000 0.000 0.000) 0.000 5.097 ( 0.000 0.000 0.000) 0.000 5.176 ( 0.000 0.000 0.000) 0.000 5.176 ( 0.000 0.000 0.000) 0.000 5.274 ( 0.000 0.000 0.000) 0.000 5.370 ( 0.000 0.000 0.000) 0.000 5.370 ( 0.000 0.000 0.000) 0.000 5.418 ( 0.000 0.000 0.000) 0.000 5.418 ( 0.000 0.000 0.000) 0.000 5.608 ( 0.000 0.000 0.000) 0.000 5.608 ( 0.000 0.000 0.000) 0.000 5.643 ( 0.000 0.000 0.000) 0.000 5.643 ( 0.000 0.000 0.000) 0.000 5.663 ( 0.000 0.000 0.000) 0.000 5.675 ( 0.000 0.000 0.000) 0.000 5.820 ( 0.000 0.000 0.000) 0.000 5.820 ( 0.000 0.000 0.000) 0.000 5.859 ( 0.000 0.000 0.000) 0.000 5.859 ( 0.000 0.000 0.000) 0.000 5.864 ( 0.000 0.000 0.000) 0.000 5.938 ( 0.000 0.000 0.000) 0.000 5.938 ( 0.000 0.000 0.000) 0.000 5.978 ( 0.000 0.000 0.000) 0.000 5.991 ( 0.000 0.000 0.000) 0.000 5.992 ( 0.000 0.000 0.000) 0.000 6.147 ( 0.000 0.000 0.000) 0.000 6.147 ( 0.000 0.000 0.000) 0.000 6.148 ( 0.000 0.000 0.000) 0.000 6.221 ( 0.000 0.000 0.000) 0.000 6.349 ( 0.000 0.000 0.000) 0.000 6.349 ( 0.000 0.000 0.000) 0.000 6.490 ( 0.000 0.000 0.000) 0.000 6.679 ( 0.000 0.000 0.000) 0.000 6.679 ( 0.000 0.000 0.000) 0.000 6.680 ( 0.000 0.000 0.000) 0.000 6.680 ( 0.000 0.000 0.000) 0.000 6.758 ( 0.000 0.000 0.000) 0.000 6.758 ( 0.000 0.000 0.000) 0.000 7.375 ( 0.000 0.000 0.000) 0.000 7.375 ( 0.000 0.000 0.000) 0.000 7.714 ( 0.000 0.000 0.000) 0.000 7.714 ( 0.000 0.000 0.000) 0.000 7.758 ( 0.000 0.000 0.000) 0.000 7.938 ( 0.000 0.000 0.000) 0.000 8.270 ( 0.000 0.000 0.000) 0.000 8.270 ( 0.000 0.000 0.000) 0.000 8.452 ( 0.000 0.000 0.000) 0.000 8.463 ( 0.000 0.000 0.000) 0.000 8.601 ( 0.000 0.000 0.000) 0.000 8.601 ( 0.000 0.000 0.000) 0.000 8.831 ( 0.000 0.000 0.000) 0.000 8.831 ( 0.000 0.000 0.000) 0.000 8.859 ( 0.000 0.000 0.000) 0.000 8.889 ( 0.000 0.000 0.000) 0.000 8.889 ( 0.000 0.000 0.000) 0.000 9.197 ( 0.000 0.000 0.000) 0.000 9.272 ( 0.000 0.000 0.000) 0.000 9.272 ( 0.000 0.000 0.000) 0.000 9.274 ( 0.000 0.000 0.000) 0.000 9.274 ( 0.000 0.000 0.000) 0.000 9.340 ( 0.000 0.000 0.000) 0.000 10.159 ( 0.000 0.000 0.000) 0.000 10.307 ( 0.000 0.000 0.000) 0.000 10.326 ( 0.000 0.000 0.000) 0.000 10.326 ( 0.000 0.000 0.000) 0.000 10.543 ( 0.000 0.000 0.000) 0.000 10.543 ( 0.000 0.000 0.000) 0.000 10.561 ( 0.000 0.000 0.000) 0.000 10.579 ( 0.000 0.000 0.000) 0.000 12.436 ( 0.000 0.000 0.000) 0.000 12.436 ( 0.000 0.000 0.000) 0.000 12.465 ( 0.000 0.000 0.000) 0.000 12.465 ( 0.000 0.000 0.000) 0.000 12.683 ( 0.000 0.000 0.000) 0.000 12.683 ( 0.000 0.000 0.000) 0.000 12.713 ( 0.000 0.000 0.000) 0.000 12.783 ( 0.000 0.000 0.000) 0.000 13.017 ( 0.000 0.000 0.000) 0.000 13.321 ( 0.000 0.000 0.000) 0.000 13.336 ( 0.000 0.000 0.000) 0.000 13.336 ( 0.000 0.000 0.000) 0.000 14.066 ( 0.000 0.000 0.000) 0.000 14.066 ( 0.000 0.000 0.000) 0.000 14.072 ( 0.000 0.000 0.000) 0.000 14.074 ( 0.000 0.000 0.000) 0.000 14.125 ( 0.000 0.000 0.000) 0.000 14.125 ( 0.000 0.000 0.000) 0.000 14.356 ( 0.000 0.000 0.000) 0.000 14.356 ( 0.000 0.000 0.000) 0.000 14.408 ( 0.000 0.000 0.000) 0.000 14.718 ( 0.000 0.000 0.000) 0.000 14.718 ( 0.000 0.000 0.000) 0.000 15.000 ( 0.000 0.000 0.000) 0.000 15.000 ( 0.000 0.000 0.000) 0.000 15.062 ( 0.000 0.000 0.000) 0.000 15.062 ( 0.000 0.000 0.000) 0.000 15.099 ( 0.000 0.000 0.000) 0.000 15.220 ( 0.000 0.000 0.000) 0.000 15.265 ( 0.000 0.000 0.000) 0.000 15.265 ( 0.000 0.000 0.000) 0.000 15.286 ( 0.000 0.000 0.000) 0.000 15.355 ( 0.000 0.000 0.000) 0.000 15.506 ( 0.000 0.000 0.000) 0.000 15.506 ( 0.000 0.000 0.000) 0.000 15.520 ( 0.000 0.000 0.000) 0.000 19.762 ( 0.000 0.000 0.000) 0.000 19.762 ( 0.000 0.000 0.000) 0.000 19.903 ( 0.000 0.000 0.000) 0.000 19.923 ( 0.000 0.000 0.000) 0.000 19.923 ( 0.000 0.000 0.000) 0.000 20.066 ( 0.000 0.000 0.000) 0.000 25.344 ( 0.000 0.000 0.000) 0.000 25.344 ( 0.000 0.000 0.000) 0.000 25.473 ( 0.000 0.000 0.000) 0.000 25.487 ( 0.000 0.000 0.000) 0.000 25.487 ( 0.000 0.000 0.000) 0.000 26.349 ( 0.000 0.000 0.000) 0.000 27.170 ( 0.000 0.000 0.000) 0.000 27.170 ( 0.000 0.000 0.000) 0.000 27.198 ( 0.000 0.000 0.000) 0.000 27.198 ( 0.000 0.000 0.000) 0.000 27.355 ( 0.000 0.000 0.000) 0.000 27.355 ( 0.000 0.000 0.000) 0.000 27.397 ( 0.000 0.000 0.000) 0.000 27.397 ( 0.000 0.000 0.000) 0.000 27.400 ( 0.000 0.000 0.000) 0.000 27.400 ( 0.000 0.000 0.000) 0.000 27.419 ( 0.000 0.000 0.000) 0.000 27.419 ( 0.000 0.000 0.000) 0.000 27.519 ( 0.000 0.000 0.000) 0.000 27.603 ( 0.000 0.000 0.000) 0.000 27.603 ( 0.000 0.000 0.000) 0.000 27.666 ( 0.000 0.000 0.000) 0.000 27.691 ( 0.000 0.000 0.000) 0.000 27.691 ( 0.000 0.000 0.000) 0.000 27.696 ( 0.000 0.000 0.000) 0.000 27.811 ( 0.000 0.000 0.000) 0.000 27.811 ( 0.000 0.000 0.000) 0.000 27.862 ( 0.000 0.000 0.000) 0.000 27.955 ( 0.000 0.000 0.000) 0.000 27.955 ( 0.000 0.000 0.000) 0.000 28.149 ( 0.000 0.000 0.000) 0.000 28.149 ( 0.000 0.000 0.000) 0.000 28.177 ( 0.000 0.000 0.000) 0.000 28.177 ( 0.000 0.000 0.000) 0.000 28.211 ( 0.000 0.000 0.000) 0.000 28.313 ( 0.000 0.000 0.000) 0.000 28.718 ( 0.000 0.000 0.000) 0.000 29.926 ( 0.000 0.000 0.000) 0.000 30.453 ( 0.000 0.000 0.000) 0.000 30.695 ( 0.000 0.000 0.000) 0.000 31.009 ( 0.000 0.000 0.000) 0.000 31.017 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/14) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 26.660 15.392 0.000) 30.784 0.786 ( 34.262 19.781 0.000) 39.563 1.187 ( 51.030 29.462 0.000) 58.924 1.759 ( 7.129 4.116 0.000) 8.231 1.917 ( 7.366 4.253 0.000) 8.505 1.978 ( 11.149 6.437 0.000) 12.874 2.008 ( 14.102 8.142 0.000) 16.284 2.017 ( 12.217 7.054 0.000) 14.107 2.206 ( 9.549 5.513 0.000) 11.026 2.239 ( 3.563 2.057 0.000) 4.114 2.239 ( 4.618 2.666 0.000) 5.332 2.430 ( 0.360 0.208 0.000) 0.416 2.460 ( 1.948 1.125 0.000) 2.250 2.461 ( 1.671 0.965 0.000) 1.930 2.469 ( 1.678 0.969 0.000) 1.938 2.662 ( -3.571 -2.061 0.000) 4.123 2.700 ( -0.109 -0.063 0.000) 0.126 2.738 ( -0.595 -0.344 0.000) 0.687 2.742 ( -0.411 -0.237 0.000) 0.474 2.791 ( 4.992 2.882 0.000) 5.764 2.812 ( -1.420 -0.820 0.000) 1.640 2.840 ( -0.104 -0.060 0.000) 0.120 2.887 ( 3.068 1.771 0.000) 3.543 2.896 ( -6.675 -3.854 0.000) 7.708 2.941 ( -9.431 -5.445 0.000) 10.890 2.995 ( -6.987 -4.034 0.000) 8.067 3.013 ( -6.377 -3.682 0.000) 7.363 3.096 ( -4.852 -2.801 0.000) 5.602 3.102 ( -5.024 -2.901 0.000) 5.801 3.108 ( -6.725 -3.882 0.000) 7.765 3.116 ( -2.011 -1.161 0.000) 2.322 3.240 ( 3.598 2.077 0.000) 4.154 3.244 ( 1.643 0.948 0.000) 1.897 3.312 ( 5.824 3.363 0.000) 6.725 3.334 ( -0.735 -0.425 0.000) 0.849 3.379 ( -2.359 -1.362 0.000) 2.724 3.400 ( 0.133 0.077 0.000) 0.153 3.405 ( 1.400 0.808 0.000) 1.617 3.409 ( -0.164 -0.095 0.000) 0.190 3.412 ( 2.484 1.434 0.000) 2.868 3.415 ( 1.207 0.697 0.000) 1.394 3.440 ( 0.589 0.340 0.000) 0.680 3.509 ( -1.979 -1.143 0.000) 2.286 3.512 ( -1.918 -1.108 0.000) 2.215 3.583 ( -0.245 -0.142 0.000) 0.283 3.592 ( 0.232 0.134 0.000) 0.268 3.612 ( 7.027 4.057 0.000) 8.114 3.636 ( 1.586 0.916 0.000) 1.832 3.640 ( 1.080 0.624 0.000) 1.247 3.712 ( 4.856 2.803 0.000) 5.607 3.828 ( 1.239 0.716 0.000) 1.431 3.837 ( -6.187 -3.572 0.000) 7.144 3.864 ( 8.095 4.674 0.000) 9.348 3.872 ( -2.412 -1.392 0.000) 2.785 3.899 ( -1.033 -0.596 0.000) 1.193 3.931 ( 2.918 1.685 0.000) 3.369 4.022 ( 3.083 1.780 0.000) 3.560 4.094 ( -7.589 -4.381 0.000) 8.763 4.123 ( 2.426 1.401 0.000) 2.801 4.217 ( -1.366 -0.789 0.000) 1.577 4.246 ( -1.298 -0.749 0.000) 1.498 4.251 ( -2.222 -1.283 0.000) 2.566 4.257 ( -2.464 -1.423 0.000) 2.845 4.271 ( -1.334 -0.770 0.000) 1.540 4.284 ( -0.846 -0.488 0.000) 0.977 4.321 ( -1.980 -1.143 0.000) 2.286 4.372 ( 7.308 4.219 0.000) 8.439 4.384 ( -2.173 -1.254 0.000) 2.509 4.476 ( 3.093 1.785 0.000) 3.571 4.520 ( 3.289 1.899 0.000) 3.798 4.568 ( -6.807 -3.930 0.000) 7.860 4.578 ( -6.893 -3.980 0.000) 7.959 4.624 ( -3.993 -2.305 0.000) 4.611 4.750 ( -14.397 -8.312 0.000) 16.625 4.777 ( -7.309 -4.220 0.000) 8.440 4.778 ( 2.260 1.305 0.000) 2.610 4.859 ( -7.957 -4.594 0.000) 9.188 4.952 ( -1.378 -0.796 0.000) 1.592 4.979 ( -7.623 -4.401 0.000) 8.802 4.987 ( -0.160 -0.092 0.000) 0.185 5.044 ( 4.561 2.633 0.000) 5.266 5.095 ( 7.848 4.531 0.000) 9.062 5.109 ( 0.660 0.381 0.000) 0.762 5.175 ( -14.026 -8.098 0.000) 16.196 5.196 ( -5.595 -3.230 0.000) 6.460 5.212 ( 1.817 1.049 0.000) 2.098 5.244 ( -9.836 -5.679 0.000) 11.358 5.286 ( -8.821 -5.093 0.000) 10.185 5.388 ( 8.792 5.076 0.000) 10.152 5.453 ( 1.975 1.140 0.000) 2.281 5.501 ( -11.017 -6.360 0.000) 12.721 5.561 ( -5.547 -3.203 0.000) 6.406 5.577 ( -3.722 -2.149 0.000) 4.298 5.578 ( -3.248 -1.875 0.000) 3.750 5.641 ( 2.174 1.255 0.000) 2.511 5.714 ( 1.382 0.798 0.000) 1.596 5.782 ( -3.368 -1.944 0.000) 3.888 5.850 ( 2.175 1.256 0.000) 2.512 5.862 ( 1.944 1.122 0.000) 2.245 5.939 ( 2.664 1.538 0.000) 3.076 5.947 ( -0.841 -0.485 0.000) 0.971 6.002 ( 2.325 1.342 0.000) 2.685 6.005 ( 1.993 1.151 0.000) 2.301 6.015 ( 1.768 1.021 0.000) 2.042 6.076 ( 1.736 1.002 0.000) 2.004 6.076 ( 6.165 3.559 0.000) 7.119 6.160 ( 1.477 0.853 0.000) 1.706 6.233 ( 3.682 2.126 0.000) 4.252 6.293 ( 3.812 2.201 0.000) 4.402 6.348 ( 5.156 2.977 0.000) 5.954 6.355 ( 0.599 0.346 0.000) 0.691 6.495 ( 0.400 0.231 0.000) 0.462 6.614 ( -4.288 -2.476 0.000) 4.952 6.662 ( -2.030 -1.172 0.000) 2.344 6.710 ( -0.203 -0.117 0.000) 0.235 6.711 ( 2.907 1.679 0.000) 3.357 6.760 ( 2.479 1.431 0.000) 2.862 6.859 ( 6.189 3.573 0.000) 7.146 6.964 ( -2.029 -1.172 0.000) 2.343 7.282 ( -5.742 -3.315 0.000) 6.631 7.397 ( 2.108 1.217 0.000) 2.434 7.604 ( -8.974 -5.181 0.000) 10.362 7.680 ( -3.200 -1.848 0.000) 3.696 8.007 ( 4.512 2.605 0.000) 5.210 8.161 ( -5.915 -3.415 0.000) 6.830 8.323 ( -8.994 -5.193 0.000) 10.385 8.366 ( 5.118 2.955 0.000) 5.910 8.476 ( -3.445 -1.989 0.000) 3.978 8.529 ( -4.282 -2.472 0.000) 4.945 8.577 ( 0.567 0.327 0.000) 0.655 8.852 ( 5.876 3.393 0.000) 6.786 8.857 ( 3.052 1.762 0.000) 3.524 8.869 ( 0.830 0.479 0.000) 0.958 8.938 ( 2.706 1.562 0.000) 3.125 8.964 ( 5.348 3.088 0.000) 6.175 9.201 ( -0.028 -0.016 0.000) 0.032 9.240 ( -3.861 -2.229 0.000) 4.459 9.275 ( -0.026 -0.015 0.000) 0.030 9.282 ( -3.434 -1.982 0.000) 3.965 9.302 ( 2.431 1.403 0.000) 2.807 9.317 ( 2.684 1.550 0.000) 3.099 9.343 ( 4.650 2.685 0.000) 5.369 10.085 ( -6.330 -3.655 0.000) 7.309 10.098 ( -10.713 -6.185 0.000) 12.370 10.367 ( -5.647 -3.260 0.000) 6.521 10.433 ( -4.501 -2.598 0.000) 5.197 10.459 ( 2.325 1.342 0.000) 2.684 10.534 ( 6.144 3.547 0.000) 7.094 10.603 ( 1.285 0.742 0.000) 1.484 10.692 ( 6.729 3.885 0.000) 7.770 12.366 ( -5.174 -2.987 0.000) 5.975 12.433 ( -0.241 -0.139 0.000) 0.278 12.474 ( 0.413 0.239 0.000) 0.477 12.478 ( -1.242 -0.717 0.000) 1.434 12.672 ( -0.909 -0.525 0.000) 1.049 12.693 ( -1.596 -0.922 0.000) 1.843 12.696 ( 0.994 0.574 0.000) 1.148 12.801 ( 1.542 0.890 0.000) 1.780 13.013 ( -0.207 -0.120 0.000) 0.239 13.323 ( -0.096 -0.056 0.000) 0.111 13.342 ( 0.517 0.299 0.000) 0.597 13.356 ( 1.902 1.098 0.000) 2.196 14.013 ( -1.755 -1.013 0.000) 2.026 14.072 ( 0.245 0.142 0.000) 0.283 14.083 ( -0.640 -0.369 0.000) 0.738 14.129 ( 0.785 0.453 0.000) 0.907 14.134 ( 1.115 0.644 0.000) 1.287 14.168 ( 4.065 2.347 0.000) 4.694 14.252 ( -3.709 -2.142 0.000) 4.283 14.351 ( -0.110 -0.064 0.000) 0.127 14.472 ( 1.823 1.053 0.000) 2.105 14.697 ( -1.557 -0.899 0.000) 1.797 14.715 ( -0.336 -0.194 0.000) 0.388 14.950 ( -3.859 -2.228 0.000) 4.456 15.008 ( 0.351 0.203 0.000) 0.406 15.034 ( -0.975 -0.563 0.000) 1.125 15.083 ( -1.291 -0.746 0.000) 1.491 15.199 ( 1.595 0.921 0.000) 1.841 15.240 ( 1.367 0.789 0.000) 1.578 15.260 ( 0.729 0.421 0.000) 0.841 15.300 ( 1.035 0.597 0.000) 1.195 15.345 ( 4.018 2.320 0.000) 4.639 15.385 ( 2.577 1.488 0.000) 2.976 15.404 ( -4.146 -2.394 0.000) 4.788 15.535 ( 2.380 1.374 0.000) 2.749 15.600 ( 2.780 1.605 0.000) 3.211 19.682 ( -5.292 -3.055 0.000) 6.111 19.785 ( 1.885 1.088 0.000) 2.176 19.918 ( 0.148 0.085 0.000) 0.171 19.944 ( 1.692 0.977 0.000) 1.954 19.972 ( -1.873 -1.082 0.000) 2.163 20.080 ( 0.700 0.404 0.000) 0.809 25.291 ( -3.377 -1.950 0.000) 3.900 25.352 ( -0.331 -0.191 0.000) 0.383 25.480 ( 0.131 0.075 0.000) 0.151 25.498 ( 1.788 1.032 0.000) 2.065 25.529 ( 2.932 1.693 0.000) 3.385 26.179 ( -11.284 -6.515 0.000) 13.029 27.156 ( -0.902 -0.521 0.000) 1.042 27.194 ( 1.220 0.704 0.000) 1.409 27.238 ( 3.064 1.769 0.000) 3.538 27.279 ( 3.062 1.768 0.000) 3.535 27.282 ( -4.689 -2.707 0.000) 5.414 27.331 ( -1.747 -1.009 0.000) 2.018 27.349 ( -0.786 -0.454 0.000) 0.907 27.374 ( -3.440 -1.986 0.000) 3.972 27.392 ( 1.102 0.636 0.000) 1.272 27.483 ( 1.296 0.748 0.000) 1.496 27.537 ( 1.785 1.030 0.000) 2.061 27.598 ( 10.608 6.124 0.000) 12.249 27.608 ( 0.866 0.500 0.000) 1.000 27.622 ( -4.643 -2.680 0.000) 5.361 27.706 ( 3.032 1.750 0.000) 3.501 27.711 ( 1.049 0.606 0.000) 1.212 27.715 ( 10.645 6.146 0.000) 12.292 27.721 ( 0.044 0.026 0.000) 0.051 27.816 ( 0.244 0.141 0.000) 0.282 27.845 ( 2.854 1.648 0.000) 3.296 27.846 ( 2.613 1.509 0.000) 3.017 27.936 ( 4.674 2.699 0.000) 5.397 28.000 ( 3.592 2.074 0.000) 4.148 28.156 ( 0.621 0.359 0.000) 0.717 28.156 ( 0.669 0.386 0.000) 0.772 28.186 ( -1.911 -1.103 0.000) 2.206 28.189 ( 0.940 0.543 0.000) 1.085 28.203 ( 2.491 1.438 0.000) 2.876 28.302 ( -1.010 -0.583 0.000) 1.166 28.681 ( -3.159 -1.824 0.000) 3.648 29.899 ( -2.161 -1.248 0.000) 2.495 30.354 ( -7.762 -4.481 0.000) 8.962 30.433 ( 2.894 1.671 0.000) 3.342 30.622 ( -6.131 -3.540 0.000) 7.079 30.958 ( -4.951 -2.859 0.000) 5.717 30.967 ( -3.556 -2.053 0.000) 4.107 ======================= Grid point 2 (3/14) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 26.317 15.194 0.000) 30.388 1.514 ( 29.214 16.867 0.000) 33.733 1.958 ( 10.171 5.872 0.000) 11.744 2.081 ( 11.237 6.488 0.000) 12.975 2.184 ( -9.289 -5.363 0.000) 10.726 2.236 ( 6.100 3.522 0.000) 7.044 2.248 ( 7.415 4.281 0.000) 8.562 2.263 ( 2.894 1.671 0.000) 3.341 2.278 ( 36.530 21.091 0.000) 42.181 2.346 ( 3.456 1.995 0.000) 3.990 2.369 ( 6.977 4.028 0.000) 8.056 2.454 ( -3.567 -2.059 0.000) 4.119 2.500 ( 1.393 0.804 0.000) 1.608 2.520 ( 4.016 2.319 0.000) 4.637 2.527 ( -4.188 -2.418 0.000) 4.836 2.579 ( 6.443 3.720 0.000) 7.440 2.660 ( -5.047 -2.914 0.000) 5.827 2.667 ( -6.366 -3.675 0.000) 7.351 2.691 ( -7.674 -4.431 0.000) 8.862 2.732 ( -0.386 -0.223 0.000) 0.445 2.773 ( -4.684 -2.704 0.000) 5.409 2.781 ( -1.691 -0.976 0.000) 1.952 2.786 ( -0.687 -0.397 0.000) 0.794 2.849 ( 1.673 0.966 0.000) 1.932 2.859 ( -2.180 -1.259 0.000) 2.517 2.872 ( -5.226 -3.017 0.000) 6.035 2.873 ( -4.105 -2.370 0.000) 4.740 2.930 ( -7.436 -4.293 0.000) 8.587 3.135 ( 9.223 5.325 0.000) 10.650 3.166 ( 9.411 5.434 0.000) 10.867 3.235 ( 5.354 3.091 0.000) 6.183 3.276 ( 1.568 0.905 0.000) 1.810 3.312 ( 0.233 0.135 0.000) 0.269 3.335 ( 0.739 0.426 0.000) 0.853 3.346 ( 4.212 2.432 0.000) 4.864 3.399 ( -0.244 -0.141 0.000) 0.281 3.414 ( 1.709 0.987 0.000) 1.974 3.423 ( 1.412 0.815 0.000) 1.630 3.429 ( 1.856 1.071 0.000) 2.143 3.460 ( 3.531 2.039 0.000) 4.077 3.477 ( 5.088 2.938 0.000) 5.876 3.491 ( 0.460 0.266 0.000) 0.532 3.508 ( 0.093 0.054 0.000) 0.108 3.541 ( 6.799 3.925 0.000) 7.851 3.567 ( -1.132 -0.653 0.000) 1.307 3.573 ( -0.916 -0.529 0.000) 1.057 3.648 ( -1.629 -0.940 0.000) 1.881 3.654 ( 0.158 0.091 0.000) 0.182 3.681 ( 0.236 0.136 0.000) 0.273 3.739 ( -1.128 -0.651 0.000) 1.303 3.741 ( -1.131 -0.653 0.000) 1.306 3.799 ( -4.833 -2.791 0.000) 5.581 3.875 ( 2.865 1.654 0.000) 3.308 3.957 ( 8.568 4.947 0.000) 9.893 3.963 ( -1.318 -0.761 0.000) 1.521 3.967 ( -4.862 -2.807 0.000) 5.614 4.042 ( -3.655 -2.110 0.000) 4.220 4.117 ( -7.647 -4.415 0.000) 8.830 4.118 ( 0.150 0.087 0.000) 0.174 4.142 ( -3.479 -2.009 0.000) 4.017 4.144 ( -6.214 -3.588 0.000) 7.176 4.191 ( 3.424 1.977 0.000) 3.953 4.211 ( 7.741 4.469 0.000) 8.939 4.232 ( -3.450 -1.992 0.000) 3.984 4.243 ( -3.629 -2.095 0.000) 4.191 4.331 ( -12.126 -7.001 0.000) 14.002 4.342 ( 7.207 4.161 0.000) 8.322 4.368 ( -1.475 -0.851 0.000) 1.703 4.455 ( 0.081 0.047 0.000) 0.094 4.469 ( -4.022 -2.322 0.000) 4.644 4.482 ( -1.179 -0.681 0.000) 1.362 4.515 ( -4.735 -2.734 0.000) 5.468 4.583 ( 2.638 1.523 0.000) 3.046 4.623 ( -2.683 -1.549 0.000) 3.098 4.648 ( -7.791 -4.498 0.000) 8.996 4.703 ( 3.558 2.054 0.000) 4.109 4.827 ( -1.360 -0.785 0.000) 1.571 4.831 ( -11.472 -6.623 0.000) 13.246 4.848 ( -5.556 -3.208 0.000) 6.416 4.889 ( -2.726 -1.574 0.000) 3.148 4.909 ( -5.210 -3.008 0.000) 6.016 4.970 ( -10.189 -5.882 0.000) 11.765 5.080 ( 0.442 0.255 0.000) 0.510 5.084 ( -2.644 -1.526 0.000) 3.053 5.101 ( -3.549 -2.049 0.000) 4.098 5.132 ( -0.125 -0.072 0.000) 0.144 5.183 ( -13.259 -7.655 0.000) 15.310 5.266 ( 3.980 2.298 0.000) 4.596 5.329 ( 3.494 2.017 0.000) 4.034 5.390 ( -12.955 -7.480 0.000) 14.959 5.439 ( -4.988 -2.880 0.000) 5.759 5.446 ( -1.328 -0.767 0.000) 1.534 5.544 ( 5.429 3.135 0.000) 6.269 5.601 ( 3.599 2.078 0.000) 4.156 5.670 ( -0.678 -0.391 0.000) 0.783 5.711 ( -1.749 -1.010 0.000) 2.019 5.741 ( 1.679 0.969 0.000) 1.938 5.883 ( -4.101 -2.368 0.000) 4.735 5.890 ( 0.007 0.004 0.000) 0.008 5.915 ( 2.852 1.646 0.000) 3.293 5.970 ( 1.489 0.860 0.000) 1.719 6.021 ( -0.186 -0.107 0.000) 0.214 6.059 ( 2.020 1.166 0.000) 2.332 6.063 ( 1.939 1.120 0.000) 2.239 6.095 ( -0.379 -0.219 0.000) 0.437 6.182 ( -5.207 -3.006 0.000) 6.013 6.184 ( 2.886 1.666 0.000) 3.333 6.217 ( 3.135 1.810 0.000) 3.620 6.363 ( 4.195 2.422 0.000) 4.845 6.377 ( 1.173 0.677 0.000) 1.355 6.513 ( 1.387 0.801 0.000) 1.601 6.516 ( -0.878 -0.507 0.000) 1.014 6.576 ( -5.130 -2.962 0.000) 5.924 6.636 ( 10.383 5.995 0.000) 11.990 6.650 ( -3.705 -2.139 0.000) 4.278 6.795 ( 3.989 2.303 0.000) 4.606 6.855 ( 3.949 2.280 0.000) 4.560 6.907 ( -2.674 -1.544 0.000) 3.088 6.925 ( -0.618 -0.357 0.000) 0.714 7.201 ( -1.090 -0.630 0.000) 1.259 7.480 ( 5.371 3.101 0.000) 6.202 7.498 ( -0.260 -0.150 0.000) 0.301 7.586 ( -4.403 -2.542 0.000) 5.084 8.090 ( 2.457 1.418 0.000) 2.837 8.092 ( 0.455 0.263 0.000) 0.525 8.097 ( -10.466 -6.042 0.000) 12.085 8.334 ( -7.544 -4.355 0.000) 8.711 8.388 ( -2.235 -1.291 0.000) 2.581 8.515 ( 2.486 1.435 0.000) 2.871 8.600 ( 0.617 0.356 0.000) 0.713 8.894 ( 1.173 0.677 0.000) 1.354 8.931 ( 0.216 0.125 0.000) 0.249 8.983 ( 1.581 0.913 0.000) 1.825 8.997 ( 9.316 5.379 0.000) 10.757 9.082 ( 4.453 2.571 0.000) 5.142 9.148 ( -5.209 -3.007 0.000) 6.014 9.170 ( -0.698 -0.403 0.000) 0.806 9.221 ( -0.428 -0.247 0.000) 0.494 9.266 ( -0.816 -0.471 0.000) 0.943 9.365 ( 2.615 1.510 0.000) 3.020 9.401 ( 4.174 2.410 0.000) 4.819 9.474 ( 5.293 3.056 0.000) 6.112 9.825 ( -15.926 -9.195 0.000) 18.390 9.871 ( -8.748 -5.050 0.000) 10.101 10.211 ( -4.318 -2.493 0.000) 4.986 10.355 ( -2.368 -1.367 0.000) 2.735 10.541 ( 1.666 0.962 0.000) 1.923 10.619 ( 1.854 1.071 0.000) 2.141 10.670 ( 4.306 2.486 0.000) 4.972 10.841 ( 5.515 3.184 0.000) 6.368 12.247 ( -4.433 -2.559 0.000) 5.118 12.426 ( -0.303 -0.175 0.000) 0.350 12.444 ( -1.453 -0.839 0.000) 1.678 12.483 ( 0.347 0.200 0.000) 0.400 12.644 ( -1.485 -0.857 0.000) 1.715 12.661 ( -0.887 -0.512 0.000) 1.024 12.721 ( 1.066 0.616 0.000) 1.231 12.841 ( 1.589 0.917 0.000) 1.835 13.011 ( 0.041 0.023 0.000) 0.047 13.319 ( -0.209 -0.121 0.000) 0.242 13.358 ( 0.759 0.438 0.000) 0.877 13.411 ( 2.529 1.460 0.000) 2.920 13.981 ( -1.102 -0.636 0.000) 1.272 13.993 ( -5.260 -3.037 0.000) 6.073 14.090 ( 1.308 0.755 0.000) 1.510 14.133 ( -0.130 -0.075 0.000) 0.150 14.152 ( 0.140 0.081 0.000) 0.162 14.225 ( 0.753 0.435 0.000) 0.869 14.289 ( 4.799 2.771 0.000) 5.541 14.380 ( 2.731 1.577 0.000) 3.154 14.469 ( -1.968 -1.136 0.000) 2.272 14.666 ( -0.942 -0.544 0.000) 1.088 14.700 ( -0.954 -0.551 0.000) 1.102 14.902 ( -0.654 -0.377 0.000) 0.755 15.021 ( 0.772 0.445 0.000) 0.891 15.022 ( -0.407 -0.235 0.000) 0.470 15.052 ( -1.072 -0.619 0.000) 1.238 15.169 ( -2.366 -1.366 0.000) 2.732 15.246 ( -0.358 -0.207 0.000) 0.413 15.286 ( 0.579 0.334 0.000) 0.668 15.320 ( 0.549 0.317 0.000) 0.633 15.327 ( -2.020 -1.166 0.000) 2.333 15.457 ( 3.267 1.886 0.000) 3.772 15.468 ( 5.347 3.087 0.000) 6.174 15.589 ( 1.730 0.999 0.000) 1.998 15.633 ( 0.126 0.073 0.000) 0.145 19.574 ( -3.714 -2.144 0.000) 4.288 19.834 ( 2.124 1.226 0.000) 2.452 19.916 ( -0.214 -0.124 0.000) 0.247 19.933 ( -1.340 -0.774 0.000) 1.547 19.974 ( 0.944 0.545 0.000) 1.090 20.087 ( -0.085 -0.049 0.000) 0.098 25.223 ( -2.295 -1.325 0.000) 2.649 25.307 ( -2.819 -1.627 0.000) 3.255 25.482 ( 0.071 0.041 0.000) 0.083 25.586 ( 2.103 1.214 0.000) 2.429 25.586 ( 5.148 2.972 0.000) 5.945 25.951 ( -8.230 -4.751 0.000) 9.503 27.146 ( 0.432 0.250 0.000) 0.499 27.188 ( -3.214 -1.856 0.000) 3.711 27.260 ( 4.125 2.382 0.000) 4.764 27.281 ( -4.540 -2.621 0.000) 5.243 27.320 ( 3.991 2.304 0.000) 4.609 27.324 ( 0.977 0.564 0.000) 1.128 27.343 ( 0.057 0.033 0.000) 0.066 27.343 ( 2.811 1.623 0.000) 3.246 27.407 ( 0.346 0.200 0.000) 0.399 27.440 ( -3.181 -1.836 0.000) 3.673 27.516 ( -4.607 -2.660 0.000) 5.320 27.585 ( 0.802 0.463 0.000) 0.926 27.625 ( -6.757 -3.901 0.000) 7.802 27.652 ( 2.900 1.674 0.000) 3.348 27.730 ( 0.550 0.317 0.000) 0.635 27.772 ( 2.316 1.337 0.000) 2.674 27.809 ( 8.612 4.972 0.000) 9.944 27.864 ( 2.636 1.522 0.000) 3.043 27.917 ( 2.975 1.718 0.000) 3.435 27.927 ( 2.422 1.398 0.000) 2.797 27.957 ( 6.855 3.958 0.000) 7.916 28.037 ( 3.775 2.180 0.000) 4.359 28.083 ( 3.035 1.752 0.000) 3.505 28.161 ( 0.646 0.373 0.000) 0.746 28.178 ( 1.333 0.769 0.000) 1.539 28.185 ( 2.075 1.198 0.000) 2.396 28.210 ( 0.720 0.416 0.000) 0.832 28.271 ( -1.568 -0.905 0.000) 1.811 28.292 ( 4.889 2.823 0.000) 5.646 28.587 ( -4.737 -2.735 0.000) 5.470 29.846 ( -2.141 -1.236 0.000) 2.473 30.180 ( -5.811 -3.355 0.000) 6.710 30.445 ( -8.512 -4.914 0.000) 9.829 30.525 ( 5.135 2.965 0.000) 5.929 30.817 ( -6.878 -3.971 0.000) 7.942 30.868 ( -4.467 -2.579 0.000) 5.158 ======================= Grid point 3 (4/14) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 0.000 0.000 0.000) 0.000 1.906 ( -0.000 -0.000 0.000) 0.000 2.016 ( -0.000 -0.000 0.000) 0.000 2.101 ( 0.000 0.000 0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.215 ( -0.000 -0.000 0.000) 0.000 2.310 ( 0.000 0.000 0.000) 0.000 2.310 ( 0.000 0.000 0.000) 0.000 2.374 ( 0.000 0.000 0.000) 0.000 2.503 ( 0.000 0.000 0.000) 0.000 2.522 ( 0.000 0.000 0.000) 0.000 2.523 ( 0.000 0.000 0.000) 0.000 2.524 ( 0.000 0.000 0.000) 0.000 2.567 ( 0.000 0.000 0.000) 0.000 2.574 ( 0.000 0.000 0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 2.635 ( 0.000 0.000 0.000) 0.000 2.700 ( 0.000 0.000 0.000) 0.000 2.727 ( 0.000 0.000 0.000) 0.000 2.735 ( 0.000 0.000 0.000) 0.000 2.783 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 2.817 ( 0.000 0.000 0.000) 0.000 2.826 ( 0.000 0.000 0.000) 0.000 2.867 ( 0.000 0.000 0.000) 0.000 2.868 ( 0.000 0.000 0.000) 0.000 3.028 ( 0.000 0.000 0.000) 0.000 3.282 ( 0.000 0.000 0.000) 0.000 3.290 ( -0.000 -0.000 0.000) 0.000 3.298 ( 0.000 0.000 0.000) 0.000 3.304 ( 0.000 0.000 0.000) 0.000 3.331 ( 0.000 0.000 0.000) 0.000 3.348 ( -0.000 -0.000 0.000) 0.000 3.396 ( -0.000 -0.000 0.000) 0.000 3.396 ( 0.000 0.000 0.000) 0.000 3.404 ( 0.000 0.000 0.000) 0.000 3.416 ( 0.000 0.000 0.000) 0.000 3.464 ( 0.000 0.000 0.000) 0.000 3.492 ( 0.000 0.000 0.000) 0.000 3.515 ( 0.000 0.000 0.000) 0.000 3.519 ( -0.000 -0.000 0.000) 0.000 3.543 ( 0.000 0.000 0.000) 0.000 3.554 ( 0.000 0.000 0.000) 0.000 3.605 ( 0.000 0.000 0.000) 0.000 3.618 ( 0.000 0.000 0.000) 0.000 3.633 ( 0.000 0.000 0.000) 0.000 3.673 ( 0.000 0.000 0.000) 0.000 3.712 ( 0.000 0.000 0.000) 0.000 3.727 ( 0.000 0.000 0.000) 0.000 3.735 ( 0.000 0.000 0.000) 0.000 3.739 ( -0.000 -0.000 0.000) 0.000 3.818 ( 0.000 0.000 0.000) 0.000 3.852 ( 0.000 0.000 0.000) 0.000 3.927 ( 0.000 0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 3.984 ( 0.000 0.000 0.000) 0.000 4.084 ( 0.000 0.000 0.000) 0.000 4.107 ( 0.000 0.000 0.000) 0.000 4.112 ( -0.000 -0.000 0.000) 0.000 4.131 ( 0.000 0.000 0.000) 0.000 4.185 ( 0.000 0.000 0.000) 0.000 4.191 ( 0.000 0.000 0.000) 0.000 4.192 ( 0.000 0.000 0.000) 0.000 4.241 ( 0.000 0.000 0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 4.321 ( 0.000 0.000 0.000) 0.000 4.369 ( 0.000 0.000 0.000) 0.000 4.412 ( 0.000 0.000 0.000) 0.000 4.468 ( 0.000 0.000 0.000) 0.000 4.480 ( 0.000 0.000 0.000) 0.000 4.483 ( 0.000 0.000 0.000) 0.000 4.562 ( 0.000 0.000 0.000) 0.000 4.589 ( 0.000 0.000 0.000) 0.000 4.707 ( 0.000 0.000 0.000) 0.000 4.728 ( -0.000 -0.000 0.000) 0.000 4.758 ( 0.000 0.000 0.000) 0.000 4.758 ( 0.000 0.000 0.000) 0.000 4.778 ( 0.000 0.000 0.000) 0.000 4.794 ( -0.000 -0.000 0.000) 0.000 4.836 ( 0.000 0.000 0.000) 0.000 4.909 ( 0.000 0.000 0.000) 0.000 5.001 ( 0.000 0.000 0.000) 0.000 5.006 ( 0.000 0.000 0.000) 0.000 5.096 ( -0.000 -0.000 0.000) 0.000 5.113 ( 0.000 0.000 0.000) 0.000 5.122 ( -0.000 -0.000 0.000) 0.000 5.148 ( 0.000 0.000 0.000) 0.000 5.309 ( 0.000 0.000 0.000) 0.000 5.375 ( -0.000 -0.000 0.000) 0.000 5.377 ( 0.000 0.000 0.000) 0.000 5.431 ( 0.000 0.000 0.000) 0.000 5.629 ( 0.000 0.000 0.000) 0.000 5.639 ( 0.000 0.000 0.000) 0.000 5.645 ( 0.000 0.000 0.000) 0.000 5.696 ( 0.000 0.000 0.000) 0.000 5.770 ( 0.000 0.000 0.000) 0.000 5.819 ( 0.000 0.000 0.000) 0.000 5.881 ( 0.000 0.000 0.000) 0.000 5.957 ( 0.000 0.000 0.000) 0.000 5.997 ( 0.000 0.000 0.000) 0.000 6.015 ( 0.000 0.000 0.000) 0.000 6.082 ( 0.000 0.000 0.000) 0.000 6.086 ( 0.000 0.000 0.000) 0.000 6.090 ( 0.000 0.000 0.000) 0.000 6.099 ( 0.000 0.000 0.000) 0.000 6.213 ( 0.000 0.000 0.000) 0.000 6.268 ( 0.000 0.000 0.000) 0.000 6.393 ( 0.000 0.000 0.000) 0.000 6.451 ( 0.000 0.000 0.000) 0.000 6.462 ( -0.000 -0.000 0.000) 0.000 6.495 ( 0.000 0.000 0.000) 0.000 6.552 ( 0.000 0.000 0.000) 0.000 6.581 ( 0.000 0.000 0.000) 0.000 6.797 ( 0.000 0.000 0.000) 0.000 6.854 ( 0.000 0.000 0.000) 0.000 6.860 ( 0.000 0.000 0.000) 0.000 6.893 ( -0.000 -0.000 0.000) 0.000 6.902 ( 0.000 0.000 0.000) 0.000 7.200 ( 0.000 0.000 0.000) 0.000 7.511 ( 0.000 0.000 0.000) 0.000 7.525 ( 0.000 0.000 0.000) 0.000 7.584 ( 0.000 0.000 0.000) 0.000 7.932 ( 0.000 0.000 0.000) 0.000 8.117 ( 0.000 0.000 0.000) 0.000 8.170 ( 0.000 0.000 0.000) 0.000 8.175 ( -0.000 -0.000 0.000) 0.000 8.359 ( 0.000 0.000 0.000) 0.000 8.550 ( 0.000 0.000 0.000) 0.000 8.605 ( 0.000 0.000 0.000) 0.000 8.909 ( 0.000 0.000 0.000) 0.000 8.914 ( 0.000 0.000 0.000) 0.000 9.028 ( -0.000 -0.000 0.000) 0.000 9.048 ( 0.000 0.000 0.000) 0.000 9.140 ( 0.000 0.000 0.000) 0.000 9.180 ( 0.000 0.000 0.000) 0.000 9.182 ( 0.000 0.000 0.000) 0.000 9.219 ( 0.000 0.000 0.000) 0.000 9.250 ( 0.000 0.000 0.000) 0.000 9.396 ( 0.000 0.000 0.000) 0.000 9.464 ( 0.000 0.000 0.000) 0.000 9.538 ( 0.000 0.000 0.000) 0.000 9.555 ( 0.000 0.000 0.000) 0.000 9.753 ( 0.000 0.000 0.000) 0.000 10.165 ( 0.000 0.000 0.000) 0.000 10.328 ( 0.000 0.000 0.000) 0.000 10.555 ( 0.000 0.000 0.000) 0.000 10.637 ( 0.000 0.000 0.000) 0.000 10.728 ( 0.000 0.000 0.000) 0.000 10.907 ( 0.000 0.000 0.000) 0.000 12.194 ( 0.000 0.000 0.000) 0.000 12.423 ( 0.000 0.000 0.000) 0.000 12.425 ( -0.000 -0.000 0.000) 0.000 12.488 ( 0.000 0.000 0.000) 0.000 12.624 ( 0.000 0.000 0.000) 0.000 12.651 ( 0.000 0.000 0.000) 0.000 12.735 ( 0.000 0.000 0.000) 0.000 12.860 ( 0.000 0.000 0.000) 0.000 13.012 ( 0.000 0.000 0.000) 0.000 13.316 ( 0.000 0.000 0.000) 0.000 13.368 ( 0.000 0.000 0.000) 0.000 13.446 ( 0.000 0.000 0.000) 0.000 13.924 ( 0.000 0.000 0.000) 0.000 13.967 ( 0.000 0.000 0.000) 0.000 14.116 ( 0.000 0.000 0.000) 0.000 14.132 ( 0.000 0.000 0.000) 0.000 14.142 ( 0.000 0.000 0.000) 0.000 14.230 ( 0.000 0.000 0.000) 0.000 14.391 ( -0.000 -0.000 0.000) 0.000 14.401 ( 0.000 0.000 0.000) 0.000 14.423 ( 0.000 0.000 0.000) 0.000 14.656 ( 0.000 0.000 0.000) 0.000 14.685 ( 0.000 0.000 0.000) 0.000 14.899 ( 0.000 0.000 0.000) 0.000 15.016 ( 0.000 0.000 0.000) 0.000 15.034 ( 0.000 0.000 0.000) 0.000 15.038 ( 0.000 0.000 0.000) 0.000 15.134 ( 0.000 0.000 0.000) 0.000 15.247 ( 0.000 0.000 0.000) 0.000 15.290 ( 0.000 0.000 0.000) 0.000 15.299 ( 0.000 0.000 0.000) 0.000 15.325 ( 0.000 0.000 0.000) 0.000 15.502 ( 0.000 0.000 0.000) 0.000 15.548 ( 0.000 0.000 0.000) 0.000 15.605 ( 0.000 0.000 0.000) 0.000 15.619 ( 0.000 0.000 0.000) 0.000 19.530 ( 0.000 0.000 0.000) 0.000 19.862 ( 0.000 0.000 0.000) 0.000 19.913 ( 0.000 0.000 0.000) 0.000 19.918 ( 0.000 0.000 0.000) 0.000 19.985 ( 0.000 0.000 0.000) 0.000 20.083 ( 0.000 0.000 0.000) 0.000 25.196 ( 0.000 0.000 0.000) 0.000 25.268 ( 0.000 0.000 0.000) 0.000 25.483 ( 0.000 0.000 0.000) 0.000 25.609 ( 0.000 0.000 0.000) 0.000 25.678 ( 0.000 0.000 0.000) 0.000 25.833 ( 0.000 0.000 0.000) 0.000 27.150 ( 0.000 0.000 0.000) 0.000 27.185 ( -0.000 -0.000 0.000) 0.000 27.191 ( 0.000 0.000 0.000) 0.000 27.318 ( 0.000 0.000 0.000) 0.000 27.345 ( 0.000 0.000 0.000) 0.000 27.369 ( -0.000 -0.000 0.000) 0.000 27.369 ( 0.000 0.000 0.000) 0.000 27.411 ( 0.000 0.000 0.000) 0.000 27.411 ( 0.000 0.000 0.000) 0.000 27.419 ( -0.000 -0.000 0.000) 0.000 27.424 ( 0.000 0.000 0.000) 0.000 27.487 ( 0.000 0.000 0.000) 0.000 27.590 ( 0.000 0.000 0.000) 0.000 27.691 ( 0.000 0.000 0.000) 0.000 27.736 ( 0.000 0.000 0.000) 0.000 27.799 ( 0.000 0.000 0.000) 0.000 27.912 ( -0.000 -0.000 0.000) 0.000 27.928 ( 0.000 0.000 0.000) 0.000 27.935 ( 0.000 0.000 0.000) 0.000 27.955 ( -0.000 -0.000 0.000) 0.000 28.008 ( 0.000 0.000 0.000) 0.000 28.083 ( 0.000 0.000 0.000) 0.000 28.119 ( 0.000 0.000 0.000) 0.000 28.187 ( 0.000 0.000 0.000) 0.000 28.207 ( 0.000 0.000 0.000) 0.000 28.212 ( -0.000 -0.000 0.000) 0.000 28.225 ( 0.000 0.000 0.000) 0.000 28.246 ( 0.000 0.000 0.000) 0.000 28.363 ( 0.000 0.000 0.000) 0.000 28.514 ( 0.000 0.000 0.000) 0.000 29.819 ( 0.000 0.000 0.000) 0.000 30.125 ( 0.000 0.000 0.000) 0.000 30.321 ( 0.000 0.000 0.000) 0.000 30.638 ( -0.000 -0.000 0.000) 0.000 30.685 ( 0.000 0.000 0.000) 0.000 30.808 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/14) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 15.702 27.197 0.000) 31.405 1.314 ( 17.167 29.734 0.000) 34.334 1.842 ( 3.327 5.763 0.000) 6.654 1.994 ( 25.526 44.212 0.000) 51.051 2.089 ( 5.228 9.055 0.000) 10.456 2.147 ( 4.775 8.271 0.000) 9.551 2.205 ( 4.713 8.163 0.000) 9.426 2.280 ( 9.854 17.068 0.000) 19.708 2.286 ( 0.221 0.382 0.000) 0.442 2.295 ( 0.340 0.588 0.000) 0.679 2.311 ( 2.186 3.786 0.000) 4.372 2.439 ( 0.157 0.271 0.000) 0.313 2.467 ( -0.130 -0.226 0.000) 0.261 2.475 ( -1.049 -1.817 0.000) 2.098 2.555 ( 4.789 8.295 0.000) 9.578 2.612 ( -2.841 -4.921 0.000) 5.682 2.641 ( -2.296 -3.977 0.000) 4.592 2.706 ( -5.972 -10.344 0.000) 11.944 2.733 ( 0.018 0.031 0.000) 0.036 2.765 ( -3.801 -6.583 0.000) 7.602 2.787 ( 2.372 4.108 0.000) 4.743 2.790 ( -0.444 -0.770 0.000) 0.889 2.794 ( -2.815 -4.876 0.000) 5.631 2.869 ( -0.622 -1.077 0.000) 1.243 2.884 ( -3.467 -6.005 0.000) 6.934 2.894 ( -3.725 -6.451 0.000) 7.449 2.930 ( 1.164 2.016 0.000) 2.328 2.965 ( -4.697 -8.135 0.000) 9.394 3.075 ( 4.588 7.947 0.000) 9.176 3.169 ( 1.193 2.066 0.000) 2.385 3.215 ( 1.846 3.198 0.000) 3.693 3.219 ( 6.425 11.129 0.000) 12.851 3.278 ( 1.811 3.136 0.000) 3.621 3.337 ( -0.814 -1.410 0.000) 1.628 3.363 ( 1.058 1.833 0.000) 2.116 3.392 ( 0.990 1.715 0.000) 1.980 3.398 ( -0.733 -1.270 0.000) 1.466 3.409 ( 0.441 0.763 0.000) 0.881 3.423 ( -0.329 -0.571 0.000) 0.659 3.429 ( 0.591 1.024 0.000) 1.182 3.435 ( 2.612 4.524 0.000) 5.224 3.502 ( 0.683 1.184 0.000) 1.367 3.512 ( -0.362 -0.626 0.000) 0.723 3.514 ( 3.264 5.654 0.000) 6.528 3.568 ( -0.867 -1.501 0.000) 1.733 3.607 ( 0.512 0.886 0.000) 1.023 3.619 ( 0.886 1.534 0.000) 1.771 3.683 ( 0.845 1.464 0.000) 1.691 3.706 ( 1.066 1.846 0.000) 2.132 3.725 ( -2.441 -4.228 0.000) 4.882 3.804 ( 2.464 4.269 0.000) 4.929 3.823 ( -1.762 -3.051 0.000) 3.523 3.841 ( 0.715 1.238 0.000) 1.429 3.893 ( 1.022 1.771 0.000) 2.044 3.917 ( -1.619 -2.805 0.000) 3.238 3.993 ( -3.326 -5.762 0.000) 6.653 4.049 ( 5.576 9.658 0.000) 11.152 4.059 ( 1.512 2.618 0.000) 3.024 4.104 ( -5.454 -9.447 0.000) 10.909 4.155 ( -0.179 -0.311 0.000) 0.359 4.195 ( -1.675 -2.901 0.000) 3.350 4.214 ( -2.056 -3.561 0.000) 4.112 4.255 ( -2.410 -4.175 0.000) 4.821 4.259 ( -0.796 -1.379 0.000) 1.593 4.286 ( 2.653 4.594 0.000) 5.305 4.312 ( -0.667 -1.155 0.000) 1.334 4.327 ( -0.054 -0.094 0.000) 0.108 4.421 ( -4.471 -7.744 0.000) 8.943 4.442 ( -4.045 -7.006 0.000) 8.090 4.484 ( 2.721 4.713 0.000) 5.442 4.527 ( -2.586 -4.479 0.000) 5.172 4.541 ( 1.398 2.422 0.000) 2.797 4.572 ( -0.204 -0.353 0.000) 0.407 4.622 ( -6.123 -10.606 0.000) 12.247 4.679 ( 2.243 3.885 0.000) 4.486 4.699 ( -5.485 -9.501 0.000) 10.971 4.824 ( 1.419 2.457 0.000) 2.837 4.865 ( -3.347 -5.798 0.000) 6.694 4.886 ( -9.508 -16.469 0.000) 19.017 4.926 ( -1.010 -1.749 0.000) 2.019 5.008 ( 0.115 0.200 0.000) 0.231 5.018 ( -6.655 -11.526 0.000) 13.309 5.093 ( 0.336 0.581 0.000) 0.671 5.105 ( -5.422 -9.391 0.000) 10.844 5.116 ( -0.128 -0.221 0.000) 0.255 5.118 ( -3.672 -6.361 0.000) 7.345 5.164 ( -0.556 -0.963 0.000) 1.112 5.327 ( 0.487 0.843 0.000) 0.974 5.395 ( 0.833 1.443 0.000) 1.666 5.432 ( -3.916 -6.783 0.000) 7.833 5.441 ( -4.131 -7.155 0.000) 8.262 5.468 ( -6.083 -10.537 0.000) 12.167 5.506 ( 0.698 1.210 0.000) 1.397 5.537 ( 3.335 5.777 0.000) 6.670 5.574 ( -1.734 -3.004 0.000) 3.468 5.694 ( -2.237 -3.875 0.000) 4.475 5.801 ( 1.930 3.342 0.000) 3.859 5.884 ( 1.493 2.586 0.000) 2.986 5.901 ( 1.414 2.449 0.000) 2.828 5.946 ( -2.040 -3.533 0.000) 4.080 5.963 ( 1.065 1.845 0.000) 2.130 5.990 ( 1.018 1.764 0.000) 2.037 6.024 ( 0.076 0.131 0.000) 0.152 6.104 ( 0.921 1.595 0.000) 1.841 6.117 ( 0.832 1.440 0.000) 1.663 6.136 ( 2.480 4.296 0.000) 4.961 6.166 ( 1.263 2.188 0.000) 2.526 6.294 ( -1.070 -1.853 0.000) 2.140 6.314 ( -0.773 -1.339 0.000) 1.546 6.400 ( 3.231 5.597 0.000) 6.463 6.453 ( 3.288 5.695 0.000) 6.576 6.505 ( 0.394 0.683 0.000) 0.788 6.589 ( 1.640 2.840 0.000) 3.279 6.592 ( -2.198 -3.808 0.000) 4.397 6.656 ( -2.106 -3.647 0.000) 4.211 6.797 ( 2.207 3.823 0.000) 4.414 6.812 ( 2.619 4.536 0.000) 5.238 6.927 ( 0.775 1.343 0.000) 1.551 6.935 ( -1.448 -2.509 0.000) 2.897 7.219 ( -0.531 -0.921 0.000) 1.063 7.446 ( 2.521 4.366 0.000) 5.042 7.509 ( -1.046 -1.812 0.000) 2.092 7.632 ( -2.228 -3.860 0.000) 4.457 8.043 ( 0.230 0.398 0.000) 0.460 8.098 ( -0.641 -1.110 0.000) 1.282 8.167 ( -5.579 -9.663 0.000) 11.158 8.409 ( -2.216 -3.838 0.000) 4.432 8.428 ( 0.834 1.444 0.000) 1.668 8.491 ( -1.596 -2.764 0.000) 3.192 8.528 ( -1.547 -2.680 0.000) 3.095 8.888 ( 0.751 1.301 0.000) 1.502 8.926 ( 1.321 2.289 0.000) 2.643 8.940 ( 4.410 7.638 0.000) 8.820 9.006 ( 1.461 2.530 0.000) 2.921 9.021 ( 2.190 3.794 0.000) 4.380 9.181 ( -3.124 -5.411 0.000) 6.248 9.188 ( -1.129 -1.955 0.000) 2.258 9.195 ( -0.430 -0.744 0.000) 0.859 9.343 ( 1.630 2.823 0.000) 3.260 9.355 ( 1.870 3.239 0.000) 3.740 9.378 ( 2.925 5.066 0.000) 5.850 9.408 ( 2.863 4.958 0.000) 5.725 9.912 ( -6.538 -11.325 0.000) 13.077 9.996 ( -3.818 -6.613 0.000) 7.636 10.129 ( -9.312 -16.129 0.000) 18.624 10.317 ( -3.402 -5.893 0.000) 6.805 10.554 ( 4.275 7.404 0.000) 8.550 10.649 ( 1.377 2.385 0.000) 2.754 10.694 ( 3.981 6.895 0.000) 7.961 10.780 ( 3.046 5.275 0.000) 6.091 12.303 ( -2.441 -4.228 0.000) 4.883 12.384 ( -1.138 -1.971 0.000) 2.276 12.456 ( -0.729 -1.263 0.000) 1.459 12.485 ( 0.020 0.035 0.000) 0.040 12.658 ( -0.487 -0.843 0.000) 0.974 12.663 ( -0.990 -1.714 0.000) 1.979 12.713 ( 0.611 1.058 0.000) 1.222 12.840 ( 1.434 2.484 0.000) 2.868 13.012 ( 0.022 0.037 0.000) 0.043 13.322 ( 0.124 0.214 0.000) 0.247 13.369 ( 0.661 1.145 0.000) 1.323 13.377 ( 1.024 1.774 0.000) 2.049 13.961 ( -2.869 -4.970 0.000) 5.739 14.048 ( -0.298 -0.516 0.000) 0.596 14.086 ( -0.732 -1.269 0.000) 1.465 14.141 ( -0.485 -0.841 0.000) 0.971 14.152 ( 1.188 2.057 0.000) 2.375 14.195 ( 2.004 3.472 0.000) 4.009 14.303 ( 2.813 4.872 0.000) 5.625 14.332 ( -0.406 -0.704 0.000) 0.812 14.488 ( -0.060 -0.105 0.000) 0.121 14.671 ( -0.806 -1.396 0.000) 1.612 14.704 ( -0.608 -1.053 0.000) 1.215 14.921 ( -0.163 -0.282 0.000) 0.325 15.000 ( -0.658 -1.140 0.000) 1.316 15.027 ( -0.444 -0.769 0.000) 0.888 15.040 ( -0.890 -1.542 0.000) 1.780 15.242 ( -0.242 -0.420 0.000) 0.485 15.245 ( 0.768 1.330 0.000) 1.536 15.280 ( 1.360 2.356 0.000) 2.721 15.315 ( -2.806 -4.860 0.000) 5.612 15.316 ( 0.425 0.736 0.000) 0.850 15.406 ( 1.810 3.135 0.000) 3.620 15.443 ( 2.363 4.092 0.000) 4.725 15.597 ( 1.985 3.438 0.000) 3.970 15.620 ( 0.059 0.103 0.000) 0.119 19.597 ( -2.713 -4.700 0.000) 5.427 19.819 ( 1.387 2.402 0.000) 2.774 19.933 ( -0.279 -0.483 0.000) 0.558 19.944 ( -0.836 -1.448 0.000) 1.672 19.956 ( 0.928 1.608 0.000) 1.857 20.086 ( -0.058 -0.101 0.000) 0.117 25.205 ( -2.951 -5.111 0.000) 5.901 25.401 ( 1.565 2.711 0.000) 3.131 25.435 ( -0.963 -1.667 0.000) 1.925 25.554 ( 1.022 1.769 0.000) 2.043 25.579 ( 2.360 4.088 0.000) 4.720 26.003 ( -5.471 -9.476 0.000) 10.942 27.170 ( 0.383 0.663 0.000) 0.765 27.191 ( 0.374 0.647 0.000) 0.747 27.209 ( -2.385 -4.130 0.000) 4.769 27.235 ( 0.175 0.304 0.000) 0.351 27.284 ( -1.058 -1.833 0.000) 2.117 27.323 ( -0.952 -1.648 0.000) 1.903 27.345 ( 0.841 1.456 0.000) 1.681 27.357 ( -0.264 -0.457 0.000) 0.528 27.444 ( 1.421 2.461 0.000) 2.842 27.537 ( 0.466 0.807 0.000) 0.932 27.553 ( -0.102 -0.177 0.000) 0.204 27.555 ( -1.668 -2.889 0.000) 3.336 27.594 ( 2.897 5.017 0.000) 5.793 27.673 ( 0.804 1.392 0.000) 1.607 27.725 ( -3.049 -5.280 0.000) 6.097 27.730 ( 1.869 3.237 0.000) 3.738 27.809 ( 4.180 7.240 0.000) 8.360 27.860 ( 2.328 4.032 0.000) 4.655 27.883 ( 0.991 1.716 0.000) 1.982 27.887 ( 5.677 9.833 0.000) 11.354 27.936 ( 3.480 6.027 0.000) 6.959 28.004 ( 1.937 3.354 0.000) 3.873 28.049 ( 2.008 3.479 0.000) 4.017 28.157 ( -0.636 -1.102 0.000) 1.273 28.167 ( 0.437 0.756 0.000) 0.873 28.172 ( 0.698 1.209 0.000) 1.396 28.219 ( 1.175 2.036 0.000) 2.351 28.253 ( 2.084 3.609 0.000) 4.167 28.281 ( -0.684 -1.185 0.000) 1.369 28.615 ( -2.666 -4.618 0.000) 5.332 29.860 ( -1.374 -2.379 0.000) 2.747 30.220 ( -4.283 -7.418 0.000) 8.566 30.495 ( -5.131 -8.887 0.000) 10.262 30.496 ( 2.633 4.560 0.000) 5.266 30.859 ( -3.835 -6.643 0.000) 7.671 30.893 ( -2.926 -5.068 0.000) 5.853 ======================= Grid point 9 (6/14) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( 16.549 21.099 0.000) 26.815 1.816 ( 15.309 9.234 0.000) 17.878 2.017 ( 11.290 4.438 0.000) 12.131 2.069 ( -15.829 -5.196 0.000) 16.660 2.180 ( -0.782 1.428 0.000) 1.629 2.254 ( -6.205 -11.578 0.000) 13.136 2.270 ( 4.387 -2.301 0.000) 4.954 2.298 ( 1.464 0.214 0.000) 1.479 2.314 ( 3.008 -4.225 0.000) 5.186 2.325 ( -9.948 -0.068 0.000) 9.948 2.360 ( 3.203 -4.917 0.000) 5.868 2.446 ( -0.349 -4.033 0.000) 4.048 2.511 ( 3.864 1.248 0.000) 4.060 2.538 ( -0.100 1.532 0.000) 1.535 2.563 ( -1.494 -1.225 0.000) 1.932 2.616 ( -1.944 4.343 0.000) 4.758 2.626 ( 1.149 -0.108 0.000) 1.154 2.663 ( 2.260 0.606 0.000) 2.340 2.735 ( 0.512 -0.098 0.000) 0.522 2.767 ( -0.098 -3.812 0.000) 3.813 2.772 ( -0.464 -0.235 0.000) 0.520 2.795 ( -4.320 -4.758 0.000) 6.427 2.799 ( 2.974 7.585 0.000) 8.147 2.851 ( 1.577 0.046 0.000) 1.578 2.853 ( 1.087 4.735 0.000) 4.858 2.881 ( -0.428 3.609 0.000) 3.634 2.919 ( -6.751 6.254 0.000) 9.203 3.004 ( 14.875 25.970 0.000) 29.928 3.241 ( -0.147 3.833 0.000) 3.835 3.306 ( 5.752 6.470 0.000) 8.658 3.311 ( -0.362 2.877 0.000) 2.900 3.314 ( -0.885 0.752 0.000) 1.161 3.320 ( 6.438 7.766 0.000) 10.088 3.355 ( -0.033 -0.071 0.000) 0.079 3.397 ( -0.514 -0.260 0.000) 0.576 3.405 ( -2.156 5.731 0.000) 6.123 3.432 ( -0.775 -0.304 0.000) 0.832 3.435 ( 5.721 -0.574 0.000) 5.750 3.444 ( 0.508 -0.202 0.000) 0.547 3.480 ( 1.406 -2.869 0.000) 3.195 3.504 ( 4.935 1.013 0.000) 5.038 3.505 ( -1.537 3.574 0.000) 3.890 3.533 ( -1.078 2.488 0.000) 2.712 3.579 ( 3.859 0.801 0.000) 3.942 3.620 ( -2.061 5.701 0.000) 6.062 3.634 ( 5.034 2.746 0.000) 5.734 3.642 ( 1.589 2.344 0.000) 2.831 3.685 ( -0.228 -0.828 0.000) 0.858 3.687 ( 1.898 1.479 0.000) 2.406 3.731 ( -0.077 2.213 0.000) 2.214 3.765 ( -1.940 4.264 0.000) 4.685 3.776 ( -8.959 -1.869 0.000) 9.152 3.828 ( -3.001 -9.103 0.000) 9.585 3.855 ( -3.431 -7.250 0.000) 8.021 3.922 ( 2.700 2.998 0.000) 4.035 3.944 ( -6.032 -4.999 0.000) 7.834 4.000 ( 4.576 -0.946 0.000) 4.673 4.021 ( 0.917 -5.174 0.000) 5.255 4.078 ( -4.276 -2.854 0.000) 5.141 4.123 ( 0.133 0.637 0.000) 0.650 4.131 ( -3.486 -0.599 0.000) 3.537 4.150 ( 2.785 -6.289 0.000) 6.878 4.177 ( -2.766 -3.568 0.000) 4.515 4.252 ( -0.875 -1.660 0.000) 1.877 4.290 ( -4.162 2.343 0.000) 4.776 4.337 ( -1.775 2.368 0.000) 2.959 4.351 ( 1.655 3.990 0.000) 4.320 4.369 ( 1.405 0.861 0.000) 1.648 4.384 ( -7.284 -4.483 0.000) 8.553 4.431 ( -1.545 -2.362 0.000) 2.822 4.464 ( 9.366 1.709 0.000) 9.520 4.513 ( 1.759 -7.620 0.000) 7.820 4.562 ( -2.770 5.839 0.000) 6.462 4.573 ( -3.518 -3.438 0.000) 4.919 4.623 ( -1.909 0.714 0.000) 2.038 4.660 ( 2.520 -7.239 0.000) 7.665 4.725 ( -3.890 -9.063 0.000) 9.863 4.745 ( -6.349 -12.223 0.000) 13.774 4.759 ( 5.493 -0.125 0.000) 5.495 4.852 ( 0.865 3.874 0.000) 3.969 4.914 ( -4.127 4.870 0.000) 6.383 4.951 ( -3.232 3.413 0.000) 4.701 5.030 ( 0.201 -2.657 0.000) 2.665 5.049 ( 1.710 -5.638 0.000) 5.892 5.076 ( -3.671 -0.053 0.000) 3.671 5.118 ( -0.023 0.318 0.000) 0.319 5.138 ( -5.818 -1.716 0.000) 6.066 5.179 ( -0.959 -3.076 0.000) 3.222 5.214 ( -7.617 -8.930 0.000) 11.737 5.307 ( -0.721 -7.671 0.000) 7.705 5.393 ( 5.636 -5.247 0.000) 7.700 5.450 ( -1.251 -1.847 0.000) 2.230 5.546 ( 2.223 -5.078 0.000) 5.544 5.563 ( 2.485 3.113 0.000) 3.983 5.624 ( 1.244 -6.573 0.000) 6.689 5.654 ( 3.152 5.363 0.000) 6.220 5.837 ( -4.816 -3.350 0.000) 5.866 5.866 ( -1.157 7.198 0.000) 7.290 5.921 ( -1.728 3.086 0.000) 3.536 5.955 ( 2.530 2.042 0.000) 3.252 6.010 ( -0.555 2.169 0.000) 2.239 6.028 ( 1.211 -1.711 0.000) 2.096 6.031 ( 3.537 0.956 0.000) 3.664 6.097 ( -2.973 2.285 0.000) 3.750 6.101 ( -2.215 -0.086 0.000) 2.217 6.192 ( -4.227 0.964 0.000) 4.336 6.193 ( 1.602 -0.492 0.000) 1.676 6.248 ( 2.247 1.655 0.000) 2.791 6.313 ( 3.599 -5.666 0.000) 6.712 6.431 ( 0.520 -4.525 0.000) 4.555 6.486 ( -0.225 0.320 0.000) 0.391 6.523 ( 1.572 -0.003 0.000) 1.572 6.551 ( -3.370 5.473 0.000) 6.428 6.581 ( -1.742 -3.800 0.000) 4.180 6.749 ( 6.442 4.743 0.000) 7.999 6.861 ( 1.241 3.200 0.000) 3.432 6.876 ( -2.419 -1.897 0.000) 3.074 6.887 ( 1.714 0.963 0.000) 1.966 6.914 ( -1.306 -0.416 0.000) 1.371 7.257 ( -0.192 6.501 0.000) 6.504 7.523 ( -1.404 -2.974 0.000) 3.289 7.525 ( 0.373 2.339 0.000) 2.368 7.586 ( 3.001 6.101 0.000) 6.799 7.942 ( -5.658 -9.015 0.000) 10.644 8.058 ( 1.707 -4.167 0.000) 4.503 8.146 ( 3.351 5.745 0.000) 6.651 8.295 ( -9.623 0.219 0.000) 9.626 8.385 ( -2.198 0.718 0.000) 2.312 8.498 ( 3.063 -3.851 0.000) 4.921 8.508 ( 4.623 -7.625 0.000) 8.917 8.907 ( 0.298 0.397 0.000) 0.497 8.924 ( -0.899 -0.653 0.000) 1.111 9.018 ( -0.244 0.463 0.000) 0.524 9.079 ( -1.346 -0.213 0.000) 1.363 9.116 ( 2.008 0.116 0.000) 2.011 9.151 ( 6.903 10.000 0.000) 12.151 9.174 ( -0.388 -2.309 0.000) 2.341 9.190 ( 1.409 2.292 0.000) 2.690 9.369 ( -3.466 6.806 0.000) 7.637 9.415 ( 0.538 3.078 0.000) 3.125 9.487 ( 2.134 6.411 0.000) 6.757 9.505 ( 3.680 0.108 0.000) 3.682 9.643 ( -12.639 -8.979 0.000) 15.503 9.772 ( -7.395 -5.331 0.000) 9.116 9.978 ( 6.703 -16.318 0.000) 17.640 10.239 ( 1.645 -6.947 0.000) 7.139 10.632 ( -2.922 6.392 0.000) 7.028 10.708 ( 2.986 1.359 0.000) 3.281 10.768 ( -3.237 8.127 0.000) 8.748 10.881 ( 3.439 0.962 0.000) 3.571 12.231 ( -3.129 0.922 0.000) 3.262 12.366 ( 2.322 -4.631 0.000) 5.180 12.436 ( -0.957 0.314 0.000) 1.008 12.482 ( 0.345 -0.895 0.000) 0.959 12.633 ( -0.939 -0.144 0.000) 0.950 12.648 ( 0.037 -0.667 0.000) 0.668 12.731 ( 0.463 0.335 0.000) 0.572 12.879 ( 0.016 2.246 0.000) 2.246 13.014 ( 0.013 0.236 0.000) 0.236 13.329 ( -0.374 1.328 0.000) 1.380 13.376 ( -0.401 0.895 0.000) 0.981 13.419 ( 2.114 -0.513 0.000) 2.175 13.861 ( -0.705 -5.978 0.000) 6.019 14.031 ( -1.974 2.072 0.000) 2.862 14.090 ( 1.317 -0.966 0.000) 1.634 14.141 ( 0.269 1.308 0.000) 1.336 14.171 ( -1.224 1.276 0.000) 1.768 14.234 ( -0.085 0.479 0.000) 0.486 14.351 ( 2.609 2.068 0.000) 3.330 14.394 ( 2.174 1.205 0.000) 2.486 14.461 ( -2.307 0.009 0.000) 2.307 14.654 ( -0.057 -0.500 0.000) 0.504 14.679 ( -0.452 -1.529 0.000) 1.595 14.924 ( -1.344 2.229 0.000) 2.603 14.981 ( 2.172 -3.019 0.000) 3.719 15.015 ( -0.646 -0.802 0.000) 1.030 15.036 ( 0.438 0.250 0.000) 0.505 15.208 ( -4.120 1.980 0.000) 4.571 15.237 ( 0.456 -1.917 0.000) 1.970 15.250 ( -0.070 -1.498 0.000) 1.500 15.324 ( 0.125 0.096 0.000) 0.158 15.337 ( 0.450 2.006 0.000) 2.056 15.477 ( 4.101 0.155 0.000) 4.104 15.519 ( 0.877 3.539 0.000) 3.646 15.602 ( -0.030 -2.089 0.000) 2.090 15.633 ( -0.426 0.791 0.000) 0.899 19.528 ( -1.045 -2.074 0.000) 2.322 19.865 ( 1.041 1.871 0.000) 2.141 19.915 ( -0.422 -0.604 0.000) 0.737 19.918 ( -0.835 -0.663 0.000) 1.066 19.991 ( 0.637 1.716 0.000) 1.831 20.074 ( -0.098 -1.352 0.000) 1.356 25.127 ( 0.191 -4.987 0.000) 4.991 25.376 ( -4.301 4.579 0.000) 6.282 25.474 ( 1.653 0.487 0.000) 1.723 25.583 ( 1.838 -1.079 0.000) 2.132 25.666 ( 2.890 3.935 0.000) 4.882 25.844 ( -3.971 -5.660 0.000) 6.914 27.146 ( -0.912 -2.196 0.000) 2.378 27.170 ( 0.171 0.663 0.000) 0.685 27.222 ( 0.236 -0.522 0.000) 0.573 27.248 ( 2.008 -1.580 0.000) 2.555 27.271 ( 1.489 -2.161 0.000) 2.625 27.298 ( 0.832 -3.395 0.000) 3.496 27.314 ( -0.014 -2.017 0.000) 2.018 27.411 ( 4.719 0.606 0.000) 4.758 27.474 ( -1.854 5.003 0.000) 5.335 27.505 ( -3.824 3.840 0.000) 5.419 27.508 ( -3.326 2.568 0.000) 4.202 27.577 ( 1.330 -1.139 0.000) 1.752 27.582 ( -7.163 -2.201 0.000) 7.493 27.691 ( 1.843 3.144 0.000) 3.644 27.734 ( 1.446 2.149 0.000) 2.590 27.788 ( 1.874 0.581 0.000) 1.962 27.898 ( 1.073 -0.539 0.000) 1.201 27.927 ( 2.359 4.836 0.000) 5.381 27.937 ( 1.736 2.552 0.000) 3.086 27.982 ( -2.853 3.119 0.000) 4.227 28.007 ( 1.521 1.479 0.000) 2.121 28.073 ( 3.928 -1.341 0.000) 4.151 28.106 ( -0.003 3.181 0.000) 3.181 28.170 ( 1.838 0.294 0.000) 1.861 28.189 ( 1.547 0.046 0.000) 1.548 28.197 ( 0.834 0.645 0.000) 1.054 28.239 ( -1.417 -0.568 0.000) 1.527 28.260 ( 0.324 2.029 0.000) 2.054 28.336 ( 2.649 0.859 0.000) 2.785 28.525 ( -2.402 -2.959 0.000) 3.811 29.823 ( -0.761 -0.906 0.000) 1.184 30.133 ( -0.764 -0.400 0.000) 0.863 30.318 ( -4.098 -7.467 0.000) 8.517 30.602 ( 4.385 4.510 0.000) 6.290 30.726 ( -4.906 -4.400 0.000) 6.590 30.797 ( -1.571 -4.437 0.000) 4.707 ======================= Grid point 15 (7/14) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.860 ( -0.000 -0.000 0.000) 0.000 1.937 ( -6.828 -11.826 0.000) 13.655 1.937 ( 6.828 11.826 0.000) 13.655 2.086 ( -1.812 -3.138 0.000) 3.624 2.086 ( 1.812 3.138 0.000) 3.624 2.134 ( -0.000 -0.000 0.000) 0.000 2.224 ( -0.000 -0.000 0.000) 0.000 2.238 ( -0.000 -0.000 0.000) 0.000 2.324 ( -0.227 -0.393 0.000) 0.454 2.324 ( 0.227 0.393 0.000) 0.454 2.407 ( -0.000 -0.000 0.000) 0.000 2.422 ( -5.786 -10.021 0.000) 11.571 2.422 ( 5.786 10.021 0.000) 11.571 2.555 ( -0.000 -0.000 0.000) 0.000 2.593 ( -1.669 -2.891 0.000) 3.338 2.593 ( 1.669 2.891 0.000) 3.338 2.672 ( -1.835 -3.179 0.000) 3.671 2.672 ( 1.835 3.179 0.000) 3.671 2.713 ( -2.254 -3.903 0.000) 4.507 2.713 ( 2.254 3.903 0.000) 4.507 2.729 ( -0.000 -0.000 0.000) 0.000 2.748 ( -0.000 -0.000 0.000) 0.000 2.839 ( -0.000 -0.000 0.000) 0.000 2.933 ( -0.237 -0.410 0.000) 0.473 2.933 ( 0.237 0.410 0.000) 0.473 2.936 ( -2.161 -3.742 0.000) 4.321 2.936 ( 2.161 3.742 0.000) 4.321 3.335 ( -0.334 -0.578 0.000) 0.667 3.335 ( 0.334 0.578 0.000) 0.667 3.367 ( -1.006 -1.742 0.000) 2.011 3.367 ( 1.006 1.742 0.000) 2.011 3.367 ( -0.000 -0.000 0.000) 0.000 3.380 ( -2.427 -4.204 0.000) 4.855 3.380 ( 2.427 4.204 0.000) 4.855 3.418 ( -0.000 -0.000 0.000) 0.000 3.419 ( -0.000 -0.000 0.000) 0.000 3.432 ( -0.000 -0.000 0.000) 0.000 3.470 ( -3.527 -6.110 0.000) 7.055 3.470 ( 3.527 6.110 0.000) 7.055 3.477 ( 0.000 0.000 0.000) 0.000 3.482 ( -0.109 -0.189 0.000) 0.218 3.482 ( 0.109 0.189 0.000) 0.218 3.587 ( -0.000 -0.000 0.000) 0.000 3.610 ( -2.063 -3.573 0.000) 4.126 3.610 ( 2.063 3.573 0.000) 4.126 3.620 ( -0.496 -0.860 0.000) 0.993 3.620 ( 0.496 0.860 0.000) 0.993 3.749 ( -0.000 -0.000 0.000) 0.000 3.778 ( -0.000 -0.000 0.000) 0.000 3.779 ( -0.000 -0.000 0.000) 0.000 3.805 ( -6.475 -11.216 0.000) 12.951 3.805 ( 6.475 11.216 0.000) 12.951 3.827 ( -3.857 -6.681 0.000) 7.714 3.827 ( 3.857 6.681 0.000) 7.714 3.831 ( -0.472 -0.818 0.000) 0.945 3.831 ( 0.472 0.818 0.000) 0.945 3.884 ( -0.000 -0.000 0.000) 0.000 3.986 ( -0.000 -0.000 0.000) 0.000 4.016 ( -0.000 -0.000 0.000) 0.000 4.114 ( -0.874 -1.514 0.000) 1.748 4.114 ( 0.874 1.514 0.000) 1.748 4.179 ( -2.384 -4.129 0.000) 4.767 4.179 ( 2.384 4.129 0.000) 4.767 4.195 ( -3.746 -6.488 0.000) 7.492 4.195 ( 3.746 6.488 0.000) 7.492 4.336 ( -1.010 -1.749 0.000) 2.019 4.336 ( 1.010 1.749 0.000) 2.019 4.440 ( -2.003 -3.469 0.000) 4.006 4.440 ( 2.003 3.469 0.000) 4.006 4.458 ( -2.259 -3.913 0.000) 4.519 4.458 ( 2.259 3.913 0.000) 4.519 4.459 ( -0.000 -0.000 0.000) 0.000 4.488 ( -0.000 -0.000 0.000) 0.000 4.530 ( -0.000 -0.000 0.000) 0.000 4.590 ( -0.000 -0.000 0.000) 0.000 4.626 ( -0.000 -0.000 0.000) 0.000 4.641 ( -1.251 -2.166 0.000) 2.502 4.641 ( 1.251 2.166 0.000) 2.502 4.735 ( -0.000 -0.000 0.000) 0.000 4.955 ( -1.817 -3.148 0.000) 3.635 4.955 ( 1.817 3.148 0.000) 3.635 4.980 ( -0.000 -0.000 0.000) 0.000 5.015 ( -1.617 -2.800 0.000) 3.233 5.015 ( 1.617 2.800 0.000) 3.233 5.025 ( 0.000 0.000 0.000) 0.000 5.092 ( -0.000 -0.000 0.000) 0.000 5.126 ( -0.000 -0.000 0.000) 0.000 5.131 ( -1.583 -2.742 0.000) 3.167 5.131 ( 1.583 2.742 0.000) 3.167 5.277 ( -1.717 -2.974 0.000) 3.434 5.277 ( 1.717 2.974 0.000) 3.434 5.374 ( -0.000 -0.000 0.000) 0.000 5.526 ( -1.266 -2.192 0.000) 2.531 5.526 ( 1.266 2.192 0.000) 2.531 5.685 ( -2.203 -3.815 0.000) 4.406 5.685 ( 2.203 3.815 0.000) 4.406 5.778 ( 0.000 0.000 0.000) 0.000 5.962 ( -0.000 -0.000 0.000) 0.000 5.977 ( 0.000 0.000 0.000) 0.000 5.980 ( -1.069 -1.851 0.000) 2.138 5.980 ( 1.069 1.851 0.000) 2.138 6.029 ( -0.000 -0.000 0.000) 0.000 6.072 ( -1.248 -2.162 0.000) 2.496 6.072 ( 1.248 2.162 0.000) 2.496 6.160 ( -1.485 -2.573 0.000) 2.971 6.160 ( 1.485 2.573 0.000) 2.971 6.213 ( -1.220 -2.113 0.000) 2.440 6.213 ( 1.220 2.113 0.000) 2.440 6.312 ( -2.540 -4.399 0.000) 5.079 6.312 ( 2.540 4.399 0.000) 5.079 6.497 ( -0.000 -0.000 0.000) 0.000 6.529 ( -0.631 -1.093 0.000) 1.263 6.529 ( 0.631 1.093 0.000) 1.263 6.628 ( -0.000 -0.000 0.000) 0.000 6.829 ( -1.627 -2.819 0.000) 3.255 6.829 ( 1.627 2.819 0.000) 3.255 6.894 ( -0.095 -0.165 0.000) 0.191 6.894 ( 0.095 0.165 0.000) 0.191 6.914 ( -0.000 -0.000 0.000) 0.000 7.410 ( -3.908 -6.768 0.000) 7.815 7.410 ( 3.908 6.768 0.000) 7.815 7.554 ( -0.000 -0.000 0.000) 0.000 7.752 ( -4.947 -8.568 0.000) 9.893 7.752 ( 4.947 8.568 0.000) 9.893 8.003 ( -0.000 -0.000 0.000) 0.000 8.307 ( -2.673 -4.630 0.000) 5.346 8.307 ( 2.673 4.630 0.000) 5.346 8.309 ( 0.000 0.000 0.000) 0.000 8.429 ( -1.683 -2.915 0.000) 3.366 8.429 ( 1.683 2.915 0.000) 3.366 8.909 ( -0.000 -0.000 0.000) 0.000 8.916 ( -0.000 -0.000 0.000) 0.000 9.008 ( -0.000 -0.000 0.000) 0.000 9.113 ( -0.565 -0.979 0.000) 1.131 9.113 ( 0.565 0.979 0.000) 1.131 9.137 ( -0.000 -0.000 0.000) 0.000 9.205 ( -0.000 -0.000 0.000) 0.000 9.384 ( -4.962 -8.594 0.000) 9.924 9.384 ( 4.962 8.594 0.000) 9.924 9.474 ( -1.732 -3.001 0.000) 3.465 9.474 ( 1.732 3.001 0.000) 3.465 9.528 ( -0.000 -0.000 0.000) 0.000 9.647 ( -4.639 -8.036 0.000) 9.279 9.647 ( 4.639 8.036 0.000) 9.279 9.753 ( -0.000 -0.000 0.000) 0.000 10.165 ( -0.000 -0.000 0.000) 0.000 10.711 ( -0.611 -1.059 0.000) 1.222 10.711 ( 0.611 1.059 0.000) 1.222 10.872 ( -1.160 -2.010 0.000) 2.321 10.872 ( 1.160 2.010 0.000) 2.321 12.279 ( -1.898 -3.287 0.000) 3.796 12.279 ( 1.898 3.287 0.000) 3.796 12.455 ( -0.734 -1.272 0.000) 1.469 12.455 ( 0.734 1.272 0.000) 1.469 12.637 ( -0.222 -0.385 0.000) 0.445 12.637 ( 0.222 0.385 0.000) 0.445 12.734 ( -0.000 -0.000 0.000) 0.000 12.904 ( -0.000 -0.000 0.000) 0.000 13.017 ( -0.000 -0.000 0.000) 0.000 13.366 ( -0.972 -1.684 0.000) 1.945 13.366 ( 0.972 1.684 0.000) 1.945 13.413 ( -0.000 -0.000 0.000) 0.000 13.796 ( -0.000 -0.000 0.000) 0.000 14.065 ( -0.743 -1.287 0.000) 1.486 14.065 ( 0.743 1.287 0.000) 1.486 14.171 ( -0.636 -1.102 0.000) 1.273 14.171 ( 0.636 1.102 0.000) 1.273 14.238 ( -0.000 -0.000 0.000) 0.000 14.391 ( -0.971 -1.682 0.000) 1.943 14.391 ( 0.971 1.682 0.000) 1.943 14.467 ( -0.000 -0.000 0.000) 0.000 14.654 ( -0.329 -0.570 0.000) 0.658 14.654 ( 0.329 0.570 0.000) 0.658 14.931 ( -0.000 -0.000 0.000) 0.000 15.004 ( -1.624 -2.813 0.000) 3.248 15.004 ( 1.624 2.813 0.000) 3.248 15.007 ( -0.000 -0.000 0.000) 0.000 15.216 ( -0.356 -0.616 0.000) 0.711 15.216 ( 0.356 0.616 0.000) 0.711 15.237 ( -0.000 -0.000 0.000) 0.000 15.325 ( -0.000 -0.000 0.000) 0.000 15.365 ( -0.000 -0.000 0.000) 0.000 15.516 ( -1.696 -2.937 0.000) 3.391 15.516 ( 1.696 2.937 0.000) 3.391 15.612 ( -1.373 -2.378 0.000) 2.746 15.612 ( 1.373 2.378 0.000) 2.746 19.506 ( -0.000 -0.000 0.000) 0.000 19.898 ( -0.678 -1.175 0.000) 1.357 19.898 ( 0.678 1.175 0.000) 1.357 19.908 ( -0.000 -0.000 0.000) 0.000 20.035 ( -1.208 -2.092 0.000) 2.415 20.035 ( 1.208 2.092 0.000) 2.415 25.075 ( -0.000 -0.000 0.000) 0.000 25.413 ( -0.000 -0.000 0.000) 0.000 25.533 ( -1.986 -3.440 0.000) 3.972 25.533 ( 1.986 3.440 0.000) 3.972 25.744 ( -2.184 -3.783 0.000) 4.368 25.744 ( 2.184 3.783 0.000) 4.368 27.120 ( -0.000 -0.000 0.000) 0.000 27.161 ( -0.000 -0.000 0.000) 0.000 27.241 ( -0.000 -0.000 0.000) 0.000 27.255 ( -0.939 -1.627 0.000) 1.878 27.255 ( 0.939 1.627 0.000) 1.878 27.257 ( -0.350 -0.606 0.000) 0.699 27.257 ( 0.350 0.606 0.000) 0.699 27.464 ( -2.179 -3.773 0.000) 4.357 27.464 ( 2.179 3.773 0.000) 4.357 27.543 ( -0.578 -1.000 0.000) 1.155 27.543 ( 0.578 1.000 0.000) 1.155 27.547 ( 0.000 0.000 0.000) 0.000 27.571 ( -0.000 -0.000 0.000) 0.000 27.765 ( -1.631 -2.826 0.000) 3.263 27.765 ( 1.631 2.826 0.000) 3.263 27.827 ( -2.781 -4.817 0.000) 5.562 27.827 ( 2.781 4.817 0.000) 5.562 27.976 ( -0.000 -0.000 0.000) 0.000 28.003 ( -1.258 -2.179 0.000) 2.516 28.003 ( 1.258 2.179 0.000) 2.516 28.022 ( -0.000 -0.000 0.000) 0.000 28.043 ( -0.000 -0.000 0.000) 0.000 28.159 ( -0.797 -1.381 0.000) 1.594 28.159 ( 0.797 1.381 0.000) 1.594 28.195 ( -0.328 -0.567 0.000) 0.655 28.195 ( 0.328 0.567 0.000) 0.655 28.227 ( -0.000 -0.000 0.000) 0.000 28.313 ( -1.301 -2.254 0.000) 2.603 28.313 ( 1.301 2.254 0.000) 2.603 28.495 ( -0.000 -0.000 0.000) 0.000 29.814 ( -0.000 -0.000 0.000) 0.000 30.184 ( -2.704 -4.684 0.000) 5.409 30.184 ( 2.704 4.684 0.000) 5.409 30.661 ( 0.000 0.000 0.000) 0.000 30.708 ( -2.031 -3.518 0.000) 4.062 30.708 ( 2.031 3.518 0.000) 4.062 ======================= Grid point 43 (8/14) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 0.000 0.000 32.371) 32.371 0.806 ( 0.000 -0.000 32.371) 32.371 1.441 ( 0.000 -0.000 -21.686) 21.686 1.441 ( 0.000 0.000 -21.686) 21.686 1.534 ( 0.000 0.000 62.411) 62.411 1.984 ( 0.000 0.000 0.999) 0.999 1.984 ( 0.000 0.000 0.999) 0.999 2.034 ( 0.000 -0.000 -6.085) 6.085 2.034 ( -0.000 0.000 -6.085) 6.085 2.105 ( 0.000 0.000 17.375) 17.375 2.136 ( 0.000 0.000 5.041) 5.041 2.444 ( 0.000 0.000 0.809) 0.809 2.444 ( 0.000 -0.000 0.809) 0.809 2.464 ( 0.000 0.000 0.122) 0.122 2.464 ( 0.000 -0.000 0.122) 0.122 2.669 ( 0.000 0.000 -20.273) 20.273 2.718 ( 0.000 0.000 1.611) 1.611 2.718 ( 0.000 -0.000 1.611) 1.611 2.767 ( 0.000 0.000 16.500) 16.500 2.773 ( 0.000 0.000 -3.025) 3.025 2.773 ( -0.000 0.000 -3.025) 3.025 2.865 ( 0.000 0.000 2.186) 2.186 2.909 ( 0.000 -0.000 -6.126) 6.126 2.998 ( -0.000 -0.000 4.159) 4.159 3.114 ( 0.000 0.000 5.276) 5.276 3.123 ( 0.000 -0.000 -15.557) 15.557 3.128 ( -0.000 0.000 0.737) 0.737 3.128 ( 0.000 0.000 0.737) 0.737 3.148 ( -0.000 -0.000 -1.335) 1.335 3.148 ( 0.000 0.000 -1.335) 1.335 3.184 ( 0.000 0.000 1.800) 1.800 3.184 ( 0.000 0.000 1.800) 1.800 3.187 ( 0.000 0.000 0.876) 0.876 3.187 ( 0.000 0.000 0.876) 0.876 3.309 ( -0.000 0.000 -13.487) 13.487 3.323 ( -0.000 0.000 0.930) 0.930 3.323 ( 0.000 0.000 0.930) 0.930 3.344 ( 0.000 -0.000 -2.831) 2.831 3.344 ( -0.000 -0.000 -2.831) 2.831 3.392 ( 0.000 -0.000 -11.968) 11.968 3.475 ( -0.000 0.000 2.657) 2.657 3.505 ( -0.000 0.000 5.096) 5.096 3.570 ( 0.000 0.000 -0.806) 0.806 3.570 ( 0.000 0.000 -0.806) 0.806 3.580 ( 0.000 -0.000 -2.138) 2.138 3.580 ( 0.000 -0.000 -2.138) 2.138 3.602 ( 0.000 0.000 -11.374) 11.374 3.636 ( -0.000 0.000 -6.919) 6.919 3.664 ( 0.000 0.000 5.687) 5.687 3.664 ( -0.000 0.000 5.687) 5.687 3.781 ( 0.000 -0.000 24.005) 24.005 3.781 ( 0.000 -0.000 24.005) 24.005 3.827 ( 0.000 0.000 -6.821) 6.821 3.827 ( 0.000 0.000 -6.821) 6.821 3.892 ( 0.000 -0.000 1.370) 1.370 3.953 ( 0.000 -0.000 -2.732) 2.732 3.977 ( 0.000 -0.000 7.133) 7.133 3.977 ( 0.000 -0.000 7.133) 7.133 4.071 ( 0.000 0.000 -7.426) 7.426 4.071 ( -0.000 -0.000 -7.426) 7.426 4.206 ( 0.000 0.000 1.291) 1.291 4.269 ( -0.000 0.000 -2.415) 2.415 4.269 ( -0.000 -0.000 -2.415) 2.415 4.340 ( 0.000 0.000 -0.220) 0.220 4.340 ( 0.000 -0.000 -0.220) 0.220 4.408 ( 0.000 0.000 -9.214) 9.214 4.424 ( 0.000 0.000 -3.162) 3.162 4.502 ( 0.000 0.000 -12.092) 12.092 4.502 ( -0.000 0.000 -12.092) 12.092 4.560 ( -0.000 -0.000 0.908) 0.908 4.560 ( 0.000 -0.000 0.908) 0.908 4.598 ( 0.000 -0.000 -8.901) 8.901 4.698 ( 0.000 0.000 10.186) 10.186 4.698 ( 0.000 0.000 -1.572) 1.572 4.698 ( 0.000 0.000 -1.572) 1.572 4.815 ( 0.000 -0.000 0.611) 0.611 4.879 ( -0.000 0.000 0.589) 0.589 4.898 ( 0.000 -0.000 -1.271) 1.271 5.019 ( -0.000 -0.000 -1.393) 1.393 5.024 ( 0.000 -0.000 0.202) 0.202 5.116 ( 0.000 0.000 6.400) 6.400 5.202 ( 0.000 0.000 2.297) 2.297 5.202 ( 0.000 0.000 2.297) 2.297 5.235 ( 0.000 0.000 -3.520) 3.520 5.279 ( 0.000 0.000 3.128) 3.128 5.279 ( 0.000 0.000 3.128) 3.128 5.302 ( 0.000 -0.000 -1.710) 1.710 5.302 ( 0.000 0.000 -1.710) 1.710 5.342 ( 0.000 0.000 -8.042) 8.042 5.342 ( -0.000 -0.000 -8.042) 8.042 5.541 ( 0.000 0.000 3.454) 3.454 5.541 ( -0.000 0.000 3.454) 3.454 5.648 ( 0.000 -0.000 -2.370) 2.370 5.648 ( -0.000 0.000 -2.370) 2.370 5.793 ( 0.000 -0.000 5.774) 5.774 5.809 ( 0.000 0.000 10.018) 10.018 5.831 ( 0.000 -0.000 0.764) 0.764 5.831 ( 0.000 0.000 0.764) 0.764 5.849 ( 0.000 -0.000 -0.700) 0.700 5.849 ( 0.000 -0.000 -0.700) 0.700 5.867 ( 0.000 0.000 -0.695) 0.695 6.018 ( 0.000 0.000 2.510) 2.510 6.018 ( 0.000 0.000 -6.962) 6.962 6.071 ( 0.000 -0.000 5.631) 5.631 6.079 ( 0.000 -0.000 6.457) 6.457 6.079 ( 0.000 -0.000 6.457) 6.457 6.099 ( 0.000 -0.000 -3.646) 3.646 6.158 ( 0.000 0.000 -0.462) 0.462 6.158 ( 0.000 0.000 -0.462) 0.462 6.184 ( 0.000 -0.000 -3.358) 3.358 6.416 ( 0.000 0.000 6.048) 6.048 6.416 ( -0.000 0.000 6.048) 6.048 6.585 ( 0.000 0.000 -6.823) 6.823 6.585 ( -0.000 0.000 -6.823) 6.823 6.705 ( 0.000 -0.000 2.185) 2.185 6.705 ( 0.000 0.000 2.185) 2.185 6.760 ( 0.000 0.000 -1.472) 1.472 6.760 ( -0.000 0.000 -1.472) 1.472 7.445 ( 0.000 0.000 6.736) 6.736 7.445 ( -0.000 -0.000 6.736) 6.736 7.632 ( 0.000 -0.000 -6.969) 6.969 7.632 ( 0.000 -0.000 -6.969) 6.969 7.716 ( 0.000 0.000 1.645) 1.645 7.840 ( 0.000 -0.000 -6.469) 6.469 8.136 ( 0.000 0.000 11.273) 11.273 8.313 ( -0.000 -0.000 3.831) 3.831 8.313 ( 0.000 -0.000 3.831) 3.831 8.363 ( -0.000 0.000 -7.362) 7.362 8.462 ( 0.000 -0.000 -8.596) 8.596 8.462 ( 0.000 0.000 -8.596) 8.596 8.648 ( 0.000 0.000 13.998) 13.998 8.820 ( -0.000 0.000 -0.056) 0.056 8.820 ( 0.000 0.000 -0.056) 0.056 8.843 ( 0.000 -0.000 -2.163) 2.163 8.843 ( -0.000 0.000 -2.163) 2.163 9.004 ( 0.000 -0.000 -14.265) 14.265 9.075 ( 0.000 0.000 5.527) 5.527 9.243 ( 0.000 0.000 -7.309) 7.309 9.364 ( -0.000 0.000 4.493) 4.493 9.364 ( -0.000 -0.000 4.493) 4.493 9.370 ( 0.000 0.000 4.280) 4.280 9.370 ( -0.000 0.000 4.280) 4.280 10.285 ( 0.000 0.000 8.713) 8.713 10.359 ( 0.000 0.000 3.052) 3.052 10.359 ( -0.000 0.000 3.052) 3.052 10.399 ( 0.000 -0.000 6.416) 6.416 10.467 ( -0.000 0.000 -5.396) 5.396 10.467 ( 0.000 -0.000 -5.396) 5.396 10.478 ( -0.000 -0.000 -6.719) 6.719 10.533 ( 0.000 0.000 -4.119) 4.119 12.348 ( 0.000 0.000 -1.972) 1.972 12.348 ( 0.000 -0.000 -1.972) 1.972 12.390 ( 0.000 -0.000 -4.479) 4.479 12.390 ( 0.000 0.000 -4.479) 4.479 12.812 ( 0.000 -0.000 2.583) 2.583 12.905 ( 0.000 0.000 -5.285) 5.285 12.938 ( 0.000 0.000 15.173) 15.173 12.938 ( 0.000 0.000 15.173) 15.173 13.202 ( 0.000 0.000 4.981) 4.981 13.241 ( 0.000 -0.000 -9.053) 9.053 13.241 ( 0.000 0.000 -9.053) 9.053 13.291 ( 0.000 -0.000 -2.597) 2.597 14.099 ( 0.000 -0.000 2.604) 2.604 14.099 ( -0.000 -0.000 2.604) 2.604 14.153 ( -0.000 0.000 -0.348) 0.348 14.153 ( -0.000 0.000 -0.348) 0.348 14.157 ( -0.000 0.000 6.482) 6.482 14.323 ( -0.000 -0.000 -6.531) 6.531 14.382 ( 0.000 -0.000 5.491) 5.491 14.382 ( -0.000 0.000 5.491) 5.491 14.592 ( 0.000 0.000 -9.467) 9.467 14.592 ( -0.000 0.000 -9.467) 9.467 15.030 ( 0.000 0.000 1.778) 1.778 15.030 ( 0.000 0.000 1.778) 1.778 15.059 ( 0.000 0.000 -0.578) 0.578 15.059 ( -0.000 0.000 -0.578) 0.578 15.129 ( 0.000 0.000 2.279) 2.279 15.183 ( -0.000 -0.000 -1.286) 1.286 15.208 ( 0.000 -0.000 1.090) 1.090 15.257 ( 0.000 0.000 -2.160) 2.160 15.336 ( 0.000 0.000 5.275) 5.275 15.336 ( -0.000 -0.000 5.275) 5.275 15.401 ( 0.000 0.000 3.427) 3.427 15.456 ( 0.000 0.000 -4.138) 4.138 15.456 ( -0.000 0.000 -4.138) 4.138 15.483 ( 0.000 0.000 -2.988) 2.988 19.799 ( -0.000 0.000 3.011) 3.011 19.799 ( 0.000 0.000 3.011) 3.011 19.880 ( 0.000 0.000 -3.296) 3.296 19.880 ( 0.000 0.000 -3.296) 3.296 19.943 ( 0.000 -0.000 3.097) 3.097 20.024 ( 0.000 -0.000 -3.240) 3.240 25.379 ( 0.000 0.000 2.753) 2.753 25.379 ( -0.000 0.000 2.753) 2.753 25.450 ( 0.000 -0.000 -2.850) 2.850 25.450 ( 0.000 -0.000 -2.850) 2.850 26.155 ( -0.000 0.000 4.836) 4.836 26.282 ( 0.000 0.000 -5.092) 5.092 27.172 ( -0.000 0.000 0.245) 0.245 27.172 ( -0.000 0.000 0.245) 0.245 27.184 ( -0.000 0.000 -0.808) 0.808 27.184 ( 0.000 -0.000 -0.808) 0.808 27.371 ( 0.000 0.000 1.172) 1.172 27.371 ( -0.000 -0.000 1.172) 1.172 27.401 ( 0.000 0.000 -1.081) 1.081 27.401 ( 0.000 0.000 -1.081) 1.081 27.402 ( 0.000 0.000 0.284) 0.284 27.402 ( 0.000 -0.000 0.284) 0.284 27.404 ( 0.000 0.000 -0.046) 0.046 27.404 ( 0.000 0.000 -0.046) 0.046 27.561 ( 0.000 0.000 3.340) 3.340 27.628 ( 0.000 0.000 1.796) 1.796 27.628 ( 0.000 0.000 1.796) 1.796 27.649 ( -0.000 0.000 -3.571) 3.571 27.671 ( 0.000 0.000 -1.603) 1.603 27.671 ( -0.000 0.000 -1.603) 1.603 27.846 ( 0.000 0.000 2.712) 2.712 27.846 ( 0.000 0.000 2.712) 2.712 27.917 ( 0.000 0.000 -2.873) 2.873 27.917 ( -0.000 0.000 -2.873) 2.873 27.931 ( 0.000 -0.000 5.409) 5.409 28.082 ( -0.000 0.000 -6.911) 6.911 28.161 ( 0.000 0.000 0.757) 0.757 28.161 ( 0.000 0.000 0.757) 0.757 28.174 ( -0.000 0.000 -0.282) 0.282 28.174 ( -0.000 0.000 -0.282) 0.282 28.438 ( 0.000 0.000 8.074) 8.074 28.625 ( 0.000 0.000 -7.134) 7.134 29.801 ( -0.000 0.000 2.087) 2.087 29.868 ( -0.000 0.000 -3.506) 3.506 30.625 ( 0.000 -0.000 12.001) 12.001 30.775 ( 0.000 0.000 6.227) 6.227 30.897 ( 0.000 0.000 -9.651) 9.651 30.932 ( 0.000 0.000 -6.049) 6.049 ======================= Grid point 44 (9/14) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 10.859 6.269 30.516) 32.992 1.127 ( 23.922 13.811 23.073) 35.991 1.618 ( 14.084 8.131 -16.891) 23.448 1.650 ( 14.084 8.132 -21.111) 26.649 1.800 ( -8.457 -4.883 0.726) 9.792 1.828 ( 24.464 14.124 36.870) 46.447 1.934 ( -0.134 -0.077 -6.417) 6.419 2.118 ( 9.589 5.536 -2.002) 11.252 2.137 ( 7.603 4.390 -2.248) 9.063 2.330 ( 10.658 6.153 7.495) 14.410 2.361 ( 7.430 4.290 7.639) 11.487 2.440 ( 1.414 0.816 0.843) 1.837 2.452 ( 0.780 0.450 1.046) 1.380 2.466 ( 0.399 0.230 0.701) 0.838 2.486 ( 3.246 1.874 -0.062) 3.748 2.668 ( -1.855 -1.071 -1.540) 2.638 2.705 ( -0.201 -0.116 -8.320) 8.324 2.716 ( -0.039 -0.022 1.823) 1.824 2.741 ( -2.526 -1.458 -2.011) 3.543 2.762 ( 2.775 1.602 -2.795) 4.252 2.825 ( -2.926 -1.689 -0.128) 3.381 2.843 ( 0.094 0.054 -0.403) 0.418 2.846 ( 0.624 0.360 -0.752) 1.042 2.932 ( -6.680 -3.857 2.482) 8.103 2.960 ( -7.980 -4.607 2.495) 9.546 2.998 ( -8.932 -5.157 -1.075) 10.370 3.028 ( -7.090 -4.093 -3.364) 8.851 3.048 ( -3.096 -1.788 2.444) 4.331 3.064 ( -3.424 -1.977 5.349) 6.652 3.129 ( 1.982 1.144 -12.264) 12.476 3.220 ( -0.392 -0.227 -3.669) 3.697 3.220 ( -2.666 -1.539 2.263) 3.821 3.238 ( 0.750 0.433 -0.686) 1.105 3.246 ( 1.442 0.832 5.154) 5.416 3.282 ( 1.091 0.630 -3.298) 3.531 3.310 ( 1.802 1.040 -4.536) 4.991 3.340 ( 1.988 1.148 -0.161) 2.302 3.363 ( 1.015 0.586 0.022) 1.172 3.371 ( 1.758 1.015 -1.875) 2.763 3.448 ( 2.031 1.173 -4.651) 5.209 3.463 ( -0.711 -0.410 2.011) 2.172 3.493 ( -3.736 -2.157 0.459) 4.338 3.563 ( -0.370 -0.214 -0.346) 0.550 3.564 ( -0.924 -0.534 -1.491) 1.834 3.570 ( -0.468 -0.270 -1.164) 1.284 3.579 ( 2.791 1.611 1.038) 3.386 3.611 ( 2.364 1.365 -0.791) 2.842 3.650 ( 0.461 0.266 2.514) 2.570 3.710 ( 1.731 0.999 -0.896) 2.190 3.747 ( 0.391 0.226 -8.920) 8.932 3.748 ( -2.247 -1.297 -3.289) 4.189 3.780 ( 6.004 3.466 -5.448) 8.817 3.840 ( 1.951 1.126 13.989) 14.169 3.890 ( 5.150 2.974 21.163) 21.982 3.930 ( 4.349 2.511 3.010) 5.855 3.957 ( -0.053 -0.031 3.331) 3.331 3.986 ( 2.351 1.358 0.350) 2.738 4.009 ( 1.422 0.821 5.710) 5.941 4.100 ( -0.096 -0.055 -4.822) 4.823 4.157 ( 2.791 1.611 -8.181) 8.792 4.219 ( 1.172 0.676 1.349) 1.910 4.221 ( -3.910 -2.258 -1.904) 4.900 4.266 ( 1.587 0.916 -2.280) 2.925 4.282 ( -4.341 -2.506 -2.429) 5.570 4.315 ( -1.427 -0.824 -3.452) 3.826 4.320 ( -1.711 -0.988 0.718) 2.102 4.360 ( -3.715 -2.145 0.436) 4.311 4.434 ( -5.993 -3.460 -11.521) 13.439 4.509 ( -3.004 -1.734 3.638) 5.027 4.521 ( -5.329 -3.077 -7.084) 9.383 4.593 ( 1.286 0.742 -7.804) 7.944 4.642 ( -4.940 -2.852 4.383) 7.194 4.658 ( 0.028 0.016 1.502) 1.502 4.675 ( -0.022 -0.013 4.048) 4.048 4.713 ( -0.788 -0.455 1.597) 1.838 4.782 ( -5.670 -3.273 0.305) 6.554 4.807 ( -8.635 -4.985 0.765) 10.000 4.809 ( 3.794 2.191 -1.231) 4.551 4.838 ( -3.273 -1.890 -1.842) 4.204 4.958 ( -7.237 -4.179 -7.136) 10.989 5.028 ( -6.038 -3.486 1.758) 7.191 5.099 ( -5.647 -3.260 -2.715) 7.063 5.145 ( -8.431 -4.868 0.303) 9.740 5.158 ( -3.321 -1.918 1.866) 4.265 5.240 ( -1.771 -1.022 -1.532) 2.555 5.313 ( 2.730 1.576 -4.284) 5.319 5.316 ( 0.601 0.347 3.267) 3.340 5.364 ( -1.012 -0.584 4.334) 4.488 5.367 ( 2.332 1.346 1.934) 3.315 5.431 ( 5.033 2.906 -3.764) 6.924 5.433 ( -2.774 -1.601 3.627) 4.838 5.519 ( -4.125 -2.381 -0.284) 4.771 5.569 ( -6.220 -3.591 1.480) 7.333 5.600 ( -0.886 -0.512 -3.108) 3.272 5.713 ( -6.442 -3.720 4.667) 8.782 5.786 ( -4.145 -2.393 -0.500) 4.812 5.804 ( 0.551 0.318 1.690) 1.806 5.848 ( 0.406 0.234 -0.959) 1.067 5.879 ( 1.952 1.127 -2.721) 3.533 5.905 ( 2.636 1.522 -1.519) 3.402 5.984 ( 5.877 3.393 9.717) 11.852 6.041 ( 0.511 0.295 3.151) 3.206 6.059 ( 0.305 0.176 6.577) 6.587 6.093 ( 1.630 0.941 1.886) 2.664 6.102 ( 0.889 0.513 0.484) 1.135 6.135 ( 3.882 2.241 5.067) 6.765 6.180 ( 4.774 2.756 -2.776) 6.172 6.211 ( 4.252 2.455 0.491) 4.935 6.249 ( 6.717 3.878 -3.679) 8.584 6.302 ( 7.747 4.473 -8.989) 12.682 6.395 ( -1.404 -0.811 4.591) 4.869 6.396 ( -1.631 -0.942 4.710) 5.073 6.540 ( -3.001 -1.732 -5.538) 6.532 6.559 ( -2.573 -1.485 -7.079) 7.677 6.730 ( 2.410 1.392 1.347) 3.092 6.734 ( 1.783 1.029 2.510) 3.246 6.761 ( 1.496 0.864 0.080) 1.729 6.824 ( 4.420 2.552 -3.436) 6.152 7.202 ( -14.101 -8.141 7.423) 17.894 7.288 ( -7.395 -4.270 -1.271) 8.633 7.453 ( 0.724 0.418 5.435) 5.499 7.604 ( -2.949 -1.703 -4.008) 5.260 7.644 ( -7.478 -4.317 6.454) 10.780 7.990 ( -6.475 -3.739 -19.008) 20.425 8.210 ( 6.983 4.032 13.548) 15.766 8.235 ( -4.465 -2.578 5.827) 7.780 8.414 ( -0.376 -0.217 -3.100) 3.130 8.423 ( 3.113 1.797 -0.488) 3.627 8.543 ( 8.207 4.738 -8.350) 12.630 8.594 ( 8.763 5.059 -11.864) 15.593 8.685 ( 3.634 2.098 8.838) 9.784 8.813 ( -0.582 -0.336 2.218) 2.318 8.816 ( 0.911 0.526 -0.229) 1.076 8.882 ( 3.462 1.999 -4.104) 5.729 8.903 ( 4.336 2.503 -2.820) 5.746 9.015 ( 0.058 0.033 -14.076) 14.076 9.031 ( -2.080 -1.201 1.737) 2.964 9.148 ( -5.826 -3.363 -6.593) 9.419 9.396 ( 1.919 1.108 5.011) 5.479 9.407 ( 2.626 1.516 5.725) 6.478 9.425 ( 3.541 2.045 3.630) 5.468 9.453 ( 5.681 3.280 2.955) 7.194 10.170 ( -13.084 -7.554 5.600) 16.113 10.178 ( -8.610 -4.971 5.465) 11.345 10.347 ( -7.577 -4.375 -2.557) 9.115 10.363 ( -3.199 -1.847 -4.397) 5.743 10.453 ( 2.249 1.299 -0.248) 2.609 10.465 ( 4.000 2.309 1.182) 4.767 10.549 ( 3.414 1.971 -2.442) 4.637 10.617 ( 7.236 4.178 -5.412) 9.956 12.326 ( -1.885 -1.088 -0.390) 2.211 12.344 ( -0.199 -0.115 -1.345) 1.365 12.390 ( -0.327 -0.189 -4.914) 4.929 12.398 ( 0.552 0.319 -4.734) 4.777 12.735 ( -4.405 -2.543 3.503) 6.176 12.857 ( -3.318 -1.915 -6.648) 7.673 12.931 ( -0.814 -0.470 15.411) 15.440 13.014 ( 4.470 2.581 13.828) 14.760 13.068 ( -7.605 -4.391 11.850) 14.750 13.239 ( -1.037 -0.599 -8.644) 8.726 13.278 ( 0.239 0.138 -6.098) 6.104 13.308 ( 3.939 2.274 -8.028) 9.227 14.083 ( -0.624 -0.361 4.856) 4.909 14.116 ( 0.003 0.002 2.668) 2.668 14.164 ( 2.026 1.170 0.115) 2.342 14.170 ( 1.126 0.650 1.530) 2.007 14.201 ( 2.911 1.681 1.466) 3.667 14.264 ( -3.491 -2.016 0.128) 4.033 14.306 ( -5.583 -3.224 6.279) 8.999 14.402 ( 0.715 0.413 -0.538) 0.985 14.535 ( -4.456 -2.573 -10.656) 11.833 14.575 ( -1.414 -0.816 -9.555) 9.693 14.775 ( -12.023 -6.941 21.549) 25.634 14.999 ( -1.362 -0.786 0.250) 1.592 15.047 ( 1.165 0.673 1.833) 2.274 15.063 ( 0.417 0.241 0.871) 0.996 15.139 ( -1.495 -0.863 3.649) 4.036 15.171 ( 0.868 0.501 -2.538) 2.729 15.215 ( 1.076 0.621 -1.252) 1.764 15.256 ( -1.585 -0.915 -1.022) 2.096 15.313 ( -0.680 -0.393 1.945) 2.097 15.372 ( -3.632 -2.097 -1.865) 4.590 15.406 ( 3.723 2.150 3.848) 5.770 15.434 ( 2.253 1.301 4.308) 5.033 15.497 ( 3.201 1.848 -3.063) 4.800 15.549 ( 2.573 1.485 -4.206) 5.149 19.724 ( -4.833 -2.790 3.556) 6.617 19.817 ( 1.533 0.885 2.649) 3.185 19.843 ( -2.125 -1.227 -6.525) 6.971 19.891 ( 0.878 0.507 -2.976) 3.144 19.963 ( 0.805 0.465 2.578) 2.740 20.036 ( 0.418 0.242 -3.069) 3.107 25.343 ( -2.712 -1.566 3.650) 4.810 25.385 ( -1.049 -0.606 2.180) 2.494 25.452 ( 1.600 0.924 -3.119) 3.625 25.471 ( 1.280 0.739 -2.751) 3.123 25.837 ( -12.443 -7.184 15.420) 21.077 26.092 ( -11.729 -6.772 -7.246) 15.360 27.174 ( 0.176 0.102 1.382) 1.397 27.194 ( 1.715 0.990 0.121) 1.984 27.222 ( 2.553 1.474 -0.923) 3.089 27.229 ( 1.587 0.917 -2.131) 2.811 27.305 ( -3.590 -2.073 1.285) 4.340 27.337 ( -3.319 -1.916 -1.237) 4.027 27.371 ( -0.430 -0.249 2.307) 2.360 27.397 ( 0.852 0.492 0.112) 0.990 27.411 ( 0.629 0.363 2.808) 2.900 27.471 ( 2.978 1.719 -1.767) 3.866 27.544 ( 1.940 1.120 -0.234) 2.252 27.559 ( 7.331 4.233 -2.088) 8.719 27.572 ( 2.389 1.379 0.765) 2.862 27.619 ( -1.763 -1.018 -1.353) 2.444 27.689 ( 3.368 1.945 0.477) 3.919 27.699 ( 1.647 0.951 -0.448) 1.954 27.727 ( 8.091 4.671 1.173) 9.416 27.760 ( 6.377 3.682 -1.060) 7.439 27.864 ( -1.151 -0.664 2.105) 2.489 27.870 ( 2.991 1.727 1.146) 3.638 27.882 ( 0.739 0.426 2.522) 2.662 27.940 ( 2.084 1.203 -1.751) 2.976 27.984 ( 3.858 2.227 1.715) 4.773 28.073 ( -0.239 -0.138 -5.001) 5.009 28.173 ( 1.018 0.588 0.979) 1.530 28.181 ( 1.165 0.672 0.831) 1.581 28.190 ( 1.280 0.739 -0.003) 1.478 28.201 ( 2.297 1.326 -0.336) 2.673 28.420 ( -1.994 -1.151 7.059) 7.425 28.591 ( -2.891 -1.669 -6.810) 7.585 29.872 ( 0.928 0.536 0.151) 1.082 30.018 ( 12.850 7.419 -15.119) 21.183 30.538 ( -6.873 -3.968 12.724) 14.996 30.711 ( -5.459 -3.152 6.819) 9.286 30.826 ( -5.712 -3.298 -10.230) 12.172 30.883 ( -4.183 -2.415 -6.610) 8.187 ======================= Grid point 45 (10/14) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 9.599 5.542 14.336) 18.121 1.672 ( 9.481 5.474 2.497) 11.229 1.740 ( 15.115 8.727 1.941) 17.561 1.839 ( 0.149 0.086 -12.978) 12.979 1.874 ( 3.637 2.100 -26.414) 26.746 2.062 ( 15.321 8.846 -12.960) 21.930 2.267 ( 5.408 3.123 -3.509) 7.163 2.302 ( 3.047 1.759 -5.673) 6.676 2.341 ( -1.948 -1.125 3.598) 4.243 2.360 ( 0.351 0.203 2.431) 2.465 2.407 ( 1.591 0.919 1.990) 2.709 2.431 ( -3.460 -1.998 -0.481) 4.024 2.522 ( 0.526 0.304 7.345) 7.370 2.568 ( -1.896 -1.095 1.717) 2.782 2.595 ( 16.430 9.486 9.478) 21.208 2.633 ( 3.762 2.172 1.718) 4.672 2.656 ( -3.685 -2.127 -2.391) 4.881 2.693 ( -2.245 -1.296 0.914) 2.748 2.704 ( -1.498 -0.865 1.991) 2.638 2.752 ( -2.913 -1.682 -4.266) 5.432 2.759 ( -0.456 -0.263 -0.936) 1.074 2.783 ( -6.244 -3.605 1.813) 7.434 2.808 ( -3.561 -2.056 1.218) 4.288 2.832 ( -6.735 -3.888 -0.448) 7.790 2.881 ( 4.151 2.397 6.120) 7.774 2.940 ( -2.165 -1.250 5.918) 6.424 2.972 ( 5.343 3.085 0.877) 6.232 3.045 ( 2.182 1.260 4.391) 5.062 3.087 ( 6.021 3.476 5.753) 9.023 3.163 ( 1.862 1.075 -5.537) 5.940 3.216 ( 1.185 0.684 7.177) 7.306 3.253 ( 3.585 2.070 -6.595) 7.787 3.272 ( 3.741 2.160 -0.734) 4.381 3.282 ( 9.590 5.537 -4.567) 11.978 3.327 ( 0.691 0.399 -4.404) 4.476 3.343 ( 0.928 0.536 -2.822) 3.019 3.379 ( 0.533 0.308 -2.485) 2.560 3.387 ( 1.636 0.944 -2.109) 2.831 3.391 ( 0.333 0.192 0.098) 0.397 3.453 ( -1.742 -1.006 -4.329) 4.773 3.461 ( 0.930 0.537 1.050) 1.502 3.483 ( 4.068 2.349 -0.182) 4.701 3.529 ( -0.417 -0.241 1.377) 1.458 3.567 ( -0.189 -0.109 0.081) 0.233 3.579 ( 1.416 0.818 1.045) 1.941 3.613 ( 0.336 0.194 -1.523) 1.572 3.654 ( -1.285 -0.742 -2.591) 2.986 3.658 ( 2.577 1.488 -0.406) 3.004 3.683 ( 1.070 0.618 -0.758) 1.450 3.723 ( 1.597 0.922 -3.690) 4.125 3.847 ( -3.228 -1.863 6.935) 7.873 3.870 ( 5.743 3.316 7.087) 9.706 3.887 ( 3.009 1.737 5.307) 6.343 3.975 ( -1.729 -0.998 1.312) 2.389 3.985 ( -1.787 -1.032 0.918) 2.259 3.996 ( 0.812 0.469 -1.798) 2.028 4.048 ( 2.985 1.723 -1.990) 3.980 4.056 ( 4.799 2.771 1.724) 5.803 4.104 ( -4.173 -2.410 -2.259) 5.322 4.108 ( 3.259 1.882 1.116) 3.925 4.135 ( -5.424 -3.132 4.545) 7.738 4.204 ( -5.860 -3.383 -0.226) 6.770 4.207 ( -1.869 -1.079 -0.536) 2.223 4.258 ( -2.130 -1.230 -3.191) 4.029 4.282 ( -0.620 -0.358 5.208) 5.257 4.314 ( -0.891 -0.515 -0.435) 1.117 4.331 ( -1.991 -1.150 -3.214) 3.952 4.385 ( -3.381 -1.952 0.338) 3.919 4.387 ( 3.651 2.108 -4.960) 6.510 4.438 ( -0.627 -0.362 0.277) 0.775 4.443 ( -9.275 -5.355 4.090) 11.464 4.542 ( -5.655 -3.265 -2.439) 6.971 4.575 ( -2.668 -1.540 -0.022) 3.080 4.642 ( -3.855 -2.226 3.075) 5.410 4.667 ( -2.811 -1.623 -3.239) 4.586 4.724 ( 1.811 1.045 -6.600) 6.924 4.729 ( -1.073 -0.619 2.064) 2.407 4.767 ( -5.072 -2.928 -8.432) 10.267 4.772 ( -8.394 -4.846 -4.085) 10.518 4.826 ( -7.771 -4.487 -5.468) 10.509 4.916 ( 1.041 0.601 5.495) 5.625 4.984 ( -0.923 -0.533 9.415) 9.475 5.060 ( -1.658 -0.957 -2.477) 3.130 5.080 ( -4.041 -2.333 1.925) 5.048 5.217 ( -5.002 -2.888 3.974) 7.011 5.278 ( -3.036 -1.753 -1.148) 3.689 5.287 ( 0.930 0.537 2.880) 3.073 5.337 ( -2.787 -1.609 5.268) 6.173 5.384 ( -3.735 -2.156 -3.463) 5.531 5.394 ( 1.075 0.620 8.373) 8.464 5.451 ( -4.410 -2.546 -0.879) 5.168 5.461 ( -2.417 -1.396 4.281) 5.110 5.500 ( -2.172 -1.254 1.408) 2.876 5.556 ( 4.066 2.348 -5.952) 7.581 5.625 ( 1.361 0.786 -1.882) 2.452 5.700 ( -2.568 -1.483 -3.194) 4.358 5.771 ( -3.568 -2.060 1.645) 4.436 5.820 ( -3.294 -1.902 -3.602) 5.238 5.938 ( 3.269 1.888 0.328) 3.789 5.969 ( 2.261 1.305 -0.050) 2.611 6.025 ( -0.830 -0.479 5.031) 5.121 6.046 ( 0.571 0.329 6.016) 6.052 6.074 ( -2.202 -1.271 -1.263) 2.839 6.117 ( 4.105 2.370 7.321) 8.722 6.145 ( 1.244 0.718 1.996) 2.459 6.207 ( -2.756 -1.591 2.304) 3.929 6.215 ( 2.686 1.551 6.125) 6.866 6.294 ( 1.177 0.680 2.111) 2.510 6.315 ( 2.075 1.198 -2.599) 3.535 6.351 ( -1.522 -0.879 -0.139) 1.763 6.437 ( 4.783 2.762 -9.474) 10.966 6.443 ( 3.179 1.835 -6.104) 7.122 6.481 ( -3.245 -1.873 -4.726) 6.031 6.487 ( -1.981 -1.144 -4.274) 4.847 6.756 ( 1.755 1.013 4.026) 4.507 6.809 ( 4.003 2.311 -0.135) 4.624 6.838 ( 2.442 1.410 0.701) 2.905 6.891 ( 1.126 0.650 -3.127) 3.387 7.038 ( -1.748 -1.009 8.083) 8.331 7.234 ( 1.630 0.941 -6.019) 6.306 7.435 ( -7.736 -4.466 8.891) 12.604 7.486 ( 2.311 1.334 1.602) 3.113 7.560 ( -1.984 -1.145 -3.455) 4.146 7.800 ( -8.398 -4.849 -17.986) 20.434 8.194 ( 1.564 0.903 7.943) 8.146 8.354 ( 3.882 2.241 17.898) 18.451 8.377 ( 0.220 0.127 -3.905) 3.913 8.480 ( -7.489 -4.324 7.025) 11.142 8.497 ( 1.754 1.012 0.404) 2.065 8.757 ( 3.103 1.791 1.050) 3.733 8.782 ( 2.019 1.166 -2.223) 3.222 8.823 ( 3.128 1.806 -8.105) 8.873 8.887 ( 4.458 2.574 -1.699) 5.421 8.951 ( -4.601 -2.656 -12.940) 13.988 8.972 ( 3.270 1.888 -4.546) 5.909 9.008 ( 3.994 2.306 -1.082) 4.737 9.030 ( 1.827 1.055 -4.149) 4.654 9.069 ( -0.896 -0.517 -9.704) 9.759 9.363 ( -6.201 -3.580 7.958) 10.705 9.433 ( 1.550 0.895 3.918) 4.307 9.538 ( 5.141 2.968 5.779) 8.285 9.580 ( 4.549 2.626 2.136) 5.670 9.867 ( -15.747 -9.092 2.241) 18.321 9.906 ( -8.350 -4.821 0.322) 9.648 10.245 ( -2.115 -1.221 2.938) 3.820 10.314 ( -1.364 -0.788 -2.592) 3.033 10.494 ( 1.255 0.724 -4.650) 4.871 10.501 ( 0.519 0.300 -3.039) 3.097 10.675 ( 5.378 3.105 1.930) 6.503 10.770 ( 5.517 3.185 -4.992) 8.093 12.273 ( -2.410 -1.391 2.626) 3.826 12.343 ( 0.057 0.033 -0.622) 0.625 12.371 ( -1.155 -0.667 -4.976) 5.152 12.410 ( 0.476 0.275 -4.807) 4.838 12.659 ( -2.083 -1.203 1.019) 2.613 12.791 ( -2.116 -1.221 -9.487) 9.797 12.884 ( -2.796 -1.614 15.195) 15.535 12.972 ( -1.072 -0.619 16.819) 16.865 13.101 ( 2.969 1.714 13.693) 14.115 13.204 ( -1.394 -0.805 -9.635) 9.769 13.310 ( 1.779 1.027 -9.091) 9.320 13.389 ( 2.820 1.628 -6.059) 6.878 14.070 ( -3.132 -1.808 6.083) 7.077 14.079 ( 0.027 0.016 6.919) 6.919 14.173 ( -1.479 -0.854 3.718) 4.092 14.207 ( -0.446 -0.257 2.685) 2.734 14.214 ( -1.143 -0.660 4.546) 4.733 14.254 ( 4.150 2.396 -2.011) 5.197 14.270 ( 2.742 1.583 -3.997) 5.099 14.399 ( -1.177 -0.679 -2.337) 2.703 14.435 ( -3.587 -2.071 -11.561) 12.280 14.533 ( -2.207 -1.274 -1.892) 3.174 14.623 ( -2.876 -1.660 15.736) 16.083 15.006 ( 1.304 0.753 -3.002) 3.359 15.073 ( 0.697 0.402 2.277) 2.415 15.078 ( 0.693 0.400 2.679) 2.796 15.111 ( -0.965 -0.557 4.004) 4.156 15.163 ( -0.914 -0.528 -3.040) 3.218 15.217 ( -1.103 -0.637 -0.129) 1.280 15.230 ( 0.169 0.097 -1.796) 1.807 15.295 ( -1.062 -0.613 -0.972) 1.565 15.315 ( -1.312 -0.757 -1.076) 1.858 15.486 ( 2.089 1.206 2.934) 3.798 15.493 ( 3.598 2.078 2.521) 4.860 15.562 ( 1.934 1.117 -2.387) 3.269 15.583 ( 0.414 0.239 -4.034) 4.062 19.631 ( -2.955 -1.706 5.115) 6.148 19.803 ( -1.277 -0.737 -8.622) 8.747 19.860 ( 1.889 1.090 2.002) 2.961 19.917 ( 1.286 0.743 -1.761) 2.304 19.965 ( -0.523 -0.302 1.459) 1.579 20.036 ( -0.381 -0.220 -3.496) 3.523 25.280 ( -2.361 -1.363 3.873) 4.736 25.324 ( -3.063 -1.769 0.631) 3.593 25.493 ( 0.532 0.307 -0.219) 0.653 25.530 ( 4.234 2.445 -3.653) 6.103 25.696 ( -2.156 -1.245 8.431) 8.791 25.877 ( -6.931 -4.002 -6.024) 10.017 27.174 ( 0.032 0.018 1.810) 1.811 27.195 ( -2.564 -1.480 0.197) 2.967 27.265 ( 2.582 1.491 0.279) 2.994 27.266 ( -2.365 -1.365 -0.495) 2.775 27.292 ( 2.715 1.567 -1.253) 3.376 27.301 ( 3.895 2.249 -1.045) 4.617 27.381 ( 1.061 0.612 2.572) 2.849 27.413 ( 0.446 0.258 -0.012) 0.515 27.423 ( 0.332 0.192 5.135) 5.149 27.492 ( -1.394 -0.805 2.247) 2.764 27.525 ( -4.002 -2.311 0.480) 4.646 27.546 ( -0.172 -0.099 -3.127) 3.133 27.624 ( -0.325 -0.188 0.909) 0.983 27.689 ( -0.498 -0.287 -3.175) 3.226 27.707 ( 0.730 0.422 1.202) 1.468 27.753 ( 6.554 3.784 -3.792) 8.465 27.833 ( -1.411 -0.815 6.669) 6.865 27.878 ( 3.922 2.264 0.805) 4.600 27.885 ( 4.973 2.871 -0.664) 5.780 27.929 ( 1.534 0.885 1.049) 2.058 27.960 ( 2.738 1.581 -2.274) 3.894 27.997 ( 1.890 1.091 -3.360) 4.007 28.074 ( 3.967 2.290 0.304) 4.591 28.106 ( 3.366 1.944 -2.368) 4.552 28.198 ( 0.876 0.506 0.678) 1.218 28.211 ( 0.805 0.464 -0.152) 0.941 28.217 ( 1.639 0.946 2.233) 2.927 28.270 ( 3.505 2.024 -1.864) 4.456 28.355 ( -3.272 -1.889 5.862) 6.974 28.504 ( -4.427 -2.556 -6.122) 7.975 29.937 ( 4.892 2.825 9.238) 10.828 30.271 ( 9.814 5.666 -17.185) 20.585 30.362 ( -7.690 -4.440 12.973) 15.721 30.555 ( -7.313 -4.222 8.437) 11.937 30.668 ( -7.788 -4.496 -11.394) 14.515 30.766 ( -5.320 -3.072 -8.049) 10.125 ======================= Grid point 46 (11/14) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 0.000 0.000 -3.025) 3.025 1.772 ( 0.000 0.000 -14.404) 14.404 1.786 ( -0.000 -0.000 -27.246) 27.246 1.810 ( 0.000 0.000 -10.315) 10.315 2.185 ( -0.000 -0.000 5.172) 5.172 2.239 ( 0.000 0.000 -2.625) 2.625 2.239 ( 0.000 0.000 7.584) 7.584 2.316 ( 0.000 0.000 0.832) 0.832 2.335 ( -0.000 -0.000 -2.147) 2.147 2.349 ( 0.000 0.000 4.301) 4.301 2.366 ( 0.000 0.000 -2.266) 2.266 2.469 ( 0.000 0.000 -0.359) 0.359 2.513 ( -0.000 -0.000 -4.831) 4.831 2.515 ( 0.000 0.000 -6.828) 6.828 2.579 ( 0.000 0.000 0.139) 0.139 2.583 ( 0.000 0.000 0.883) 0.883 2.648 ( 0.000 0.000 1.548) 1.548 2.688 ( 0.000 0.000 2.082) 2.082 2.691 ( -0.000 -0.000 -2.074) 2.074 2.706 ( 0.000 0.000 -0.435) 0.435 2.714 ( 0.000 0.000 -1.028) 1.028 2.781 ( 0.000 0.000 -2.888) 2.888 2.791 ( 0.000 0.000 0.390) 0.390 2.801 ( 0.000 0.000 -1.648) 1.648 2.902 ( 0.000 0.000 6.530) 6.530 2.985 ( 0.000 0.000 2.087) 2.087 3.054 ( 0.000 0.000 10.556) 10.556 3.078 ( 0.000 0.000 4.555) 4.555 3.122 ( 0.000 0.000 10.177) 10.177 3.226 ( 0.000 0.000 -4.816) 4.816 3.291 ( 0.000 0.000 -2.375) 2.375 3.295 ( 0.000 0.000 -5.985) 5.985 3.335 ( 0.000 0.000 1.334) 1.334 3.370 ( 0.000 0.000 2.403) 2.403 3.378 ( 0.000 0.000 -1.511) 1.511 3.398 ( 0.000 0.000 -2.066) 2.066 3.400 ( 0.000 0.000 1.731) 1.731 3.411 ( 0.000 0.000 -3.312) 3.312 3.429 ( 0.000 0.000 -2.785) 2.785 3.447 ( 0.000 0.000 -1.695) 1.695 3.490 ( 0.000 0.000 1.903) 1.903 3.552 ( -0.368 -0.213 -2.485) 2.521 3.552 ( 0.368 0.213 2.342) 2.380 3.561 ( 0.000 0.000 7.394) 7.394 3.613 ( 0.000 0.000 3.487) 3.487 3.623 ( 0.000 0.000 -0.953) 0.953 3.650 ( 0.000 0.000 -2.317) 2.317 3.688 ( 0.000 0.000 -2.544) 2.544 3.738 ( 0.000 0.000 -3.933) 3.933 3.827 ( 0.000 0.000 0.456) 0.456 3.828 ( -0.000 -0.000 -0.873) 0.873 3.829 ( 0.000 0.000 0.987) 0.987 3.916 ( -0.000 -0.000 5.504) 5.504 3.924 ( 0.000 0.000 5.143) 5.143 3.978 ( -0.000 -0.000 -2.101) 2.101 3.994 ( 0.000 0.000 -0.124) 0.124 3.998 ( 0.000 0.000 9.392) 9.392 4.037 ( 0.000 0.000 4.585) 4.585 4.078 ( 0.000 0.000 -0.448) 0.448 4.086 ( -0.000 -0.000 -2.895) 2.895 4.122 ( -0.000 -0.000 -4.450) 4.450 4.123 ( 0.000 0.000 -1.561) 1.561 4.135 ( 0.000 0.000 -5.240) 5.240 4.177 ( 0.000 0.000 5.062) 5.062 4.279 ( 0.000 0.000 -0.207) 0.207 4.282 ( -0.000 -0.000 6.097) 6.097 4.336 ( 0.000 0.000 -0.727) 0.727 4.360 ( 0.000 0.000 4.934) 4.934 4.363 ( -0.000 -0.000 -3.091) 3.091 4.456 ( 0.000 0.000 -9.417) 9.417 4.486 ( 0.000 0.000 -0.566) 0.566 4.497 ( 0.000 0.000 5.951) 5.951 4.512 ( -0.000 -0.000 3.125) 3.125 4.615 ( 0.000 0.000 -3.104) 3.104 4.643 ( -0.000 -0.000 -2.030) 2.030 4.649 ( 0.000 0.000 -6.421) 6.421 4.688 ( 0.000 0.000 0.497) 0.497 4.698 ( 0.000 0.000 -6.143) 6.143 4.700 ( -0.000 -0.000 -7.530) 7.530 4.765 ( 0.000 0.000 -8.204) 8.204 4.961 ( 0.000 0.000 6.565) 6.565 4.971 ( -0.000 -0.000 2.744) 2.744 4.972 ( 0.000 0.000 9.130) 9.130 5.095 ( 0.000 0.000 3.473) 3.473 5.132 ( 0.000 0.000 0.311) 0.311 5.141 ( -0.000 -0.000 5.809) 5.809 5.265 ( 0.000 0.000 0.888) 0.888 5.337 ( -0.000 -0.000 3.944) 3.944 5.346 ( 0.000 0.000 9.350) 9.350 5.386 ( 0.000 0.000 2.643) 2.643 5.401 ( 0.000 0.000 -2.485) 2.485 5.437 ( 0.000 0.000 7.248) 7.248 5.557 ( 0.000 0.000 -4.027) 4.027 5.597 ( 0.000 0.000 -2.108) 2.108 5.671 ( 0.000 0.000 -9.252) 9.252 5.674 ( -0.000 -0.000 -3.738) 3.738 5.709 ( 0.000 0.000 1.968) 1.968 5.746 ( 0.000 0.000 -2.265) 2.265 5.983 ( 0.000 0.000 1.850) 1.850 5.993 ( 0.000 0.000 0.691) 0.691 6.030 ( 0.000 0.000 1.336) 1.336 6.037 ( 0.000 0.000 -0.749) 0.749 6.044 ( 0.000 0.000 7.245) 7.245 6.106 ( 0.000 0.000 0.715) 0.715 6.199 ( 0.000 0.000 6.901) 6.901 6.210 ( 0.000 0.000 5.614) 5.614 6.236 ( 0.000 0.000 5.773) 5.773 6.275 ( 0.000 0.000 3.470) 3.470 6.335 ( 0.000 0.000 -4.782) 4.782 6.358 ( 0.000 0.000 -6.896) 6.896 6.444 ( 0.000 0.000 -1.326) 1.326 6.450 ( 0.000 0.000 -0.849) 0.849 6.475 ( 0.000 0.000 -7.618) 7.618 6.493 ( 0.000 0.000 -9.476) 9.476 6.793 ( 0.000 0.000 3.110) 3.110 6.854 ( 0.000 0.000 0.989) 0.989 6.872 ( 0.000 0.000 -2.233) 2.233 6.892 ( 0.000 0.000 -0.648) 0.648 7.042 ( 0.000 0.000 8.934) 8.934 7.281 ( -0.000 -0.000 -11.456) 11.456 7.324 ( 0.000 0.000 11.609) 11.609 7.534 ( 0.000 0.000 -2.135) 2.135 7.538 ( 0.000 0.000 -1.721) 1.721 7.676 ( 0.000 0.000 -16.428) 16.428 8.293 ( 0.000 0.000 7.440) 7.440 8.308 ( -0.000 -0.000 10.151) 10.151 8.357 ( 0.000 0.000 6.108) 6.108 8.428 ( 0.000 0.000 14.271) 14.271 8.517 ( 0.000 0.000 -4.818) 4.818 8.775 ( 0.000 0.000 -2.941) 2.941 8.808 ( 0.000 0.000 12.116) 12.116 8.873 ( 0.000 0.000 -10.809) 10.809 8.880 ( 0.000 0.000 -17.873) 17.873 8.972 ( 0.000 0.000 -4.189) 4.189 9.008 ( 0.000 0.000 -2.584) 2.584 9.042 ( -0.000 -0.000 -4.867) 4.867 9.075 ( 0.000 0.000 -6.942) 6.942 9.077 ( 0.000 0.000 -8.790) 8.790 9.241 ( 0.000 0.000 11.068) 11.068 9.476 ( 0.000 0.000 -7.104) 7.104 9.601 ( 0.000 0.000 12.041) 12.041 9.608 ( 0.000 0.000 6.826) 6.826 9.661 ( -0.000 -0.000 3.361) 3.361 9.810 ( 0.000 0.000 -2.026) 2.026 10.223 ( 0.000 0.000 4.094) 4.094 10.298 ( 0.000 0.000 -1.975) 1.975 10.507 ( 0.000 0.000 -3.309) 3.309 10.508 ( 0.000 0.000 -5.770) 5.770 10.741 ( 0.000 0.000 2.112) 2.112 10.836 ( 0.000 0.000 -5.018) 5.018 12.242 ( 0.000 0.000 3.914) 3.914 12.344 ( 0.000 0.000 -0.305) 0.305 12.354 ( 0.000 0.000 -4.952) 4.952 12.416 ( 0.000 0.000 -4.757) 4.757 12.638 ( 0.000 0.000 -0.390) 0.390 12.768 ( 0.000 0.000 -10.901) 10.901 12.850 ( 0.000 0.000 15.638) 15.638 12.965 ( 0.000 0.000 17.686) 17.686 13.138 ( 0.000 0.000 14.031) 14.031 13.186 ( 0.000 0.000 -11.022) 11.022 13.334 ( 0.000 0.000 -9.657) 9.657 13.423 ( 0.000 0.000 -5.147) 5.147 14.027 ( 0.000 0.000 8.193) 8.193 14.078 ( 0.000 0.000 8.985) 8.985 14.153 ( 0.000 0.000 2.948) 2.948 14.204 ( 0.000 0.000 2.082) 2.082 14.205 ( 0.000 0.000 0.806) 0.806 14.309 ( 0.000 0.000 -4.757) 4.757 14.344 ( -0.000 -0.000 -6.367) 6.367 14.349 ( 0.000 0.000 1.602) 1.602 14.392 ( 0.000 0.000 -11.614) 11.614 14.498 ( 0.000 0.000 6.706) 6.706 14.599 ( 0.000 0.000 7.156) 7.156 15.028 ( 0.000 0.000 -10.582) 10.582 15.072 ( 0.000 0.000 5.704) 5.704 15.091 ( -0.000 -0.000 2.362) 2.362 15.093 ( 0.000 0.000 5.584) 5.584 15.160 ( 0.000 0.000 2.917) 2.917 15.202 ( 0.000 0.000 -2.815) 2.815 15.233 ( 0.000 0.000 -1.615) 1.615 15.279 ( 0.000 0.000 -1.320) 1.320 15.301 ( 0.000 0.000 -0.497) 0.497 15.514 ( 0.000 0.000 1.296) 1.296 15.548 ( 0.000 0.000 0.492) 0.492 15.575 ( 0.000 0.000 -3.268) 3.268 15.581 ( 0.000 0.000 -1.807) 1.807 19.598 ( 0.000 0.000 5.956) 5.956 19.789 ( 0.000 0.000 -8.996) 8.996 19.885 ( 0.000 0.000 1.867) 1.867 19.945 ( 0.000 0.000 2.713) 2.713 19.946 ( -0.000 -0.000 -2.848) 2.848 20.028 ( 0.000 0.000 -3.906) 3.906 25.252 ( 0.000 0.000 3.493) 3.493 25.285 ( 0.000 0.000 0.688) 0.688 25.498 ( 0.000 0.000 1.728) 1.728 25.595 ( 0.000 0.000 -5.790) 5.790 25.678 ( 0.000 0.000 4.993) 4.993 25.788 ( 0.000 0.000 -3.703) 3.703 27.162 ( 0.000 0.000 0.831) 0.831 27.179 ( 0.000 0.000 -0.508) 0.508 27.229 ( 0.000 0.000 2.574) 2.574 27.283 ( 0.000 0.000 -1.900) 1.900 27.381 ( 0.000 0.000 0.181) 0.181 27.390 ( 0.000 0.000 0.106) 0.106 27.396 ( 0.000 0.000 0.667) 0.667 27.400 ( -0.000 -0.000 -0.159) 0.159 27.429 ( 0.000 0.000 4.908) 4.908 27.448 ( 0.000 0.000 2.165) 2.165 27.453 ( 0.000 0.000 1.633) 1.633 27.522 ( 0.000 0.000 1.607) 1.607 27.603 ( 0.000 0.000 -1.438) 1.438 27.676 ( 0.000 0.000 -4.498) 4.498 27.767 ( -0.000 -0.000 8.512) 8.512 27.777 ( 0.000 0.000 0.148) 0.148 27.861 ( 0.000 0.000 -5.540) 5.540 27.929 ( 0.000 0.000 0.961) 0.961 27.941 ( 0.000 0.000 1.853) 1.853 27.946 ( 0.000 0.000 -0.491) 0.491 27.961 ( -0.000 -0.000 -5.377) 5.377 28.020 ( 0.000 0.000 -4.528) 4.528 28.131 ( 0.000 0.000 1.145) 1.145 28.165 ( 0.000 0.000 -1.458) 1.458 28.205 ( 0.000 0.000 -0.383) 0.383 28.213 ( 0.000 0.000 -0.384) 0.384 28.255 ( 0.000 0.000 3.253) 3.253 28.300 ( 0.000 0.000 4.600) 4.600 28.330 ( 0.000 0.000 -2.687) 2.687 28.431 ( 0.000 0.000 -5.832) 5.832 30.031 ( 0.000 0.000 16.395) 16.395 30.247 ( 0.000 0.000 9.601) 9.601 30.453 ( 0.000 0.000 9.944) 9.944 30.459 ( -0.000 -0.000 -17.248) 17.248 30.501 ( 0.000 0.000 -10.323) 10.323 30.694 ( 0.000 0.000 -8.980) 8.980 ======================= Grid point 51 (12/14) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 6.756 11.702 20.850) 24.845 1.536 ( 13.539 23.449 16.425) 31.670 1.680 ( -0.852 -1.476 -2.764) 3.247 1.849 ( 4.159 7.204 -26.197) 27.486 1.850 ( 4.643 8.042 -13.910) 16.725 1.959 ( 4.339 7.516 -16.416) 18.569 2.203 ( 4.854 8.407 -1.325) 9.797 2.285 ( 2.724 4.719 -6.570) 8.536 2.345 ( 11.403 19.751 14.141) 26.835 2.385 ( -0.157 -0.271 4.807) 4.817 2.401 ( 0.636 1.101 2.813) 3.086 2.419 ( -0.109 -0.189 1.628) 1.643 2.503 ( -0.071 -0.123 8.635) 8.636 2.517 ( 4.640 8.036 4.769) 10.433 2.603 ( 1.296 2.245 1.381) 2.937 2.612 ( -1.879 -3.254 2.560) 4.546 2.647 ( -0.994 -1.722 0.608) 2.079 2.692 ( -1.213 -2.101 -3.360) 4.144 2.698 ( -6.282 -10.881 -1.308) 12.632 2.751 ( -2.803 -4.855 1.834) 5.898 2.778 ( 0.327 0.567 -4.919) 4.963 2.793 ( 0.525 0.909 1.184) 1.583 2.850 ( -0.087 -0.150 -0.051) 0.181 2.896 ( -0.190 -0.329 2.523) 2.551 2.909 ( 3.448 5.972 -3.259) 7.627 2.933 ( -1.772 -3.069 2.941) 4.605 2.980 ( -2.340 -4.052 4.455) 6.461 3.007 ( 2.460 4.262 0.995) 5.021 3.081 ( -2.224 -3.852 1.322) 4.640 3.135 ( 2.006 3.474 -1.932) 4.453 3.140 ( -0.044 -0.076 0.072) 0.114 3.211 ( 4.257 7.373 -11.098) 13.987 3.262 ( 2.124 3.678 2.181) 4.775 3.278 ( 0.242 0.419 -0.308) 0.574 3.314 ( 0.566 0.980 -3.305) 3.494 3.345 ( 0.759 1.315 -2.228) 2.696 3.382 ( -0.089 -0.154 -0.144) 0.228 3.388 ( 1.214 2.103 -0.290) 2.446 3.399 ( 2.307 3.996 0.510) 4.642 3.449 ( -0.146 -0.253 -3.310) 3.323 3.473 ( 0.158 0.274 0.948) 1.000 3.484 ( 0.039 0.068 -0.615) 0.620 3.539 ( -0.335 -0.581 1.840) 1.959 3.544 ( -1.296 -2.244 -1.284) 2.892 3.568 ( 0.700 1.213 0.305) 1.434 3.600 ( 0.496 0.859 1.256) 1.601 3.638 ( 1.070 1.854 -4.109) 4.633 3.660 ( -1.971 -3.413 -2.388) 4.608 3.693 ( -0.087 -0.150 -2.256) 2.263 3.755 ( 2.041 3.534 -6.158) 7.388 3.780 ( 2.901 5.024 4.581) 7.392 3.877 ( 0.053 0.092 12.459) 12.459 3.902 ( 1.215 2.104 4.610) 5.211 3.953 ( 0.588 1.019 4.873) 5.013 3.968 ( 4.082 7.070 2.314) 8.485 3.990 ( 0.198 0.343 5.840) 5.854 4.015 ( 1.717 2.974 -0.047) 3.435 4.060 ( 1.762 3.052 1.770) 3.943 4.089 ( -2.116 -3.665 -4.127) 5.912 4.128 ( -1.838 -3.183 -4.731) 5.991 4.177 ( 1.028 1.780 3.566) 4.116 4.217 ( -1.749 -3.029 1.599) 3.846 4.237 ( 0.066 0.114 -0.796) 0.807 4.273 ( -0.017 -0.030 -4.743) 4.743 4.281 ( -1.478 -2.561 -4.354) 5.263 4.321 ( -0.696 -1.206 -2.254) 2.649 4.327 ( -4.118 -7.132 -4.307) 9.294 4.341 ( -2.139 -3.705 1.720) 4.611 4.428 ( 1.954 3.384 -3.641) 5.341 4.436 ( -2.795 -4.841 8.010) 9.767 4.566 ( -5.248 -9.090 -6.026) 12.103 4.580 ( -2.042 -3.537 -2.174) 4.627 4.596 ( -2.236 -3.873 7.861) 9.044 4.641 ( -4.884 -8.459 -0.969) 9.816 4.670 ( -2.422 -4.195 4.234) 6.434 4.700 ( -1.373 -2.377 -8.046) 8.501 4.739 ( -0.460 -0.797 -9.391) 9.436 4.765 ( 0.956 1.655 5.848) 6.152 4.810 ( -4.598 -7.964 -8.677) 12.644 4.897 ( 0.797 1.380 -1.383) 2.110 4.931 ( -2.987 -5.173 3.416) 6.881 5.054 ( -3.091 -5.354 7.034) 9.365 5.092 ( -0.904 -1.566 -4.394) 4.751 5.106 ( -0.198 -0.343 4.730) 4.747 5.214 ( -2.542 -4.402 1.257) 5.236 5.245 ( -2.119 -3.670 4.472) 6.161 5.265 ( -2.033 -3.521 -3.781) 5.552 5.329 ( -0.291 -0.504 1.301) 1.426 5.381 ( 0.806 1.397 1.621) 2.286 5.393 ( -4.904 -8.494 1.094) 9.869 5.484 ( -1.450 -2.512 1.641) 3.332 5.503 ( 0.142 0.246 0.510) 0.584 5.512 ( 0.985 1.706 -0.226) 1.983 5.558 ( -5.288 -9.159 0.366) 10.582 5.594 ( 1.604 2.779 -1.154) 3.409 5.706 ( -2.828 -4.899 -2.390) 6.141 5.767 ( -2.434 -4.216 3.888) 6.230 5.856 ( -1.234 -2.137 -4.004) 4.704 5.904 ( 2.164 3.749 2.091) 4.807 5.975 ( 2.273 3.937 -2.481) 5.180 6.035 ( 0.804 1.393 12.065) 12.171 6.075 ( 0.596 1.033 3.802) 3.985 6.080 ( 1.408 2.439 2.772) 3.952 6.113 ( 0.506 0.877 0.214) 1.035 6.149 ( 1.478 2.560 4.197) 5.134 6.183 ( 1.430 2.477 4.752) 5.546 6.217 ( 1.138 1.972 0.205) 2.286 6.312 ( 0.317 0.548 0.070) 0.637 6.332 ( 0.188 0.326 -3.946) 3.964 6.337 ( 2.028 3.513 -0.097) 4.058 6.356 ( -0.225 -0.390 -2.304) 2.347 6.423 ( 1.770 3.065 -6.194) 7.134 6.486 ( -1.363 -2.361 -5.600) 6.228 6.494 ( -2.557 -4.429 -6.101) 7.961 6.744 ( 0.663 1.148 3.714) 3.943 6.793 ( 1.999 3.463 -0.706) 4.060 6.815 ( 2.381 4.124 1.555) 5.009 6.886 ( 1.461 2.531 -3.438) 4.512 7.064 ( -2.265 -3.922 7.774) 8.997 7.241 ( 0.844 1.461 -5.147) 5.417 7.469 ( 1.007 1.745 2.872) 3.508 7.487 ( -5.004 -8.668 9.066) 13.504 7.572 ( -1.583 -2.742 -4.640) 5.618 7.853 ( -5.031 -8.714 -18.308) 20.891 8.193 ( -0.055 -0.096 7.394) 7.394 8.311 ( 2.710 4.693 17.538) 18.356 8.377 ( -0.565 -0.979 -5.907) 6.014 8.485 ( 1.461 2.531 4.283) 5.185 8.608 ( -0.305 -0.528 -0.886) 1.076 8.654 ( -1.525 -2.641 11.571) 11.966 8.787 ( 4.579 7.931 -16.060) 18.488 8.812 ( -0.473 -0.820 1.057) 1.419 8.828 ( 1.465 2.538 -3.557) 4.609 8.891 ( 1.205 2.087 -6.145) 6.600 8.984 ( 1.297 2.246 -2.587) 3.663 9.020 ( 0.080 0.139 -13.863) 13.863 9.042 ( -2.136 -3.700 -1.831) 4.648 9.080 ( 2.594 4.493 -6.457) 8.284 9.394 ( -1.722 -2.982 7.072) 7.866 9.469 ( 2.513 4.353 7.716) 9.208 9.474 ( 0.514 0.890 1.788) 2.063 9.546 ( 3.900 6.755 2.898) 8.321 9.966 ( -6.756 -11.702 3.803) 14.037 10.061 ( -8.705 -15.077 -4.319) 17.937 10.102 ( -3.389 -5.871 7.010) 9.751 10.254 ( -3.262 -5.650 -5.201) 8.343 10.583 ( 2.566 4.444 -2.723) 5.809 10.586 ( 3.726 6.453 3.339) 8.165 10.608 ( 2.966 5.137 -3.393) 6.833 10.702 ( 3.091 5.354 -5.547) 8.307 12.297 ( -1.102 -1.909 1.383) 2.602 12.333 ( -0.385 -0.668 -0.185) 0.793 12.382 ( -0.403 -0.698 -4.896) 4.962 12.403 ( 0.097 0.169 -5.008) 5.012 12.673 ( -1.706 -2.955 1.867) 3.889 12.807 ( -1.477 -2.559 -9.018) 9.490 12.922 ( -0.420 -0.727 16.351) 16.372 12.942 ( -2.822 -4.888 15.017) 16.042 13.102 ( 2.375 4.113 13.513) 14.324 13.239 ( -0.583 -1.010 -7.341) 7.433 13.257 ( 0.268 0.464 -10.331) 10.345 13.386 ( 2.389 4.138 -6.470) 8.043 14.047 ( -1.774 -3.073 6.847) 7.712 14.130 ( -0.405 -0.702 2.837) 2.950 14.162 ( 0.459 0.795 4.737) 4.825 14.213 ( -0.711 -1.232 2.439) 2.823 14.225 ( -0.343 -0.594 7.238) 7.271 14.241 ( 0.787 1.363 -4.542) 4.806 14.244 ( 1.159 2.008 -1.645) 2.843 14.403 ( -0.283 -0.490 -1.781) 1.869 14.461 ( -2.100 -3.637 -9.952) 10.802 14.552 ( -0.755 -1.308 -9.472) 9.591 14.639 ( -3.166 -5.484 21.834) 22.734 14.993 ( 0.179 0.309 -2.185) 2.214 15.055 ( 0.551 0.954 3.350) 3.526 15.096 ( 0.832 1.442 1.242) 2.077 15.102 ( -0.839 -1.453 4.124) 4.452 15.181 ( 0.335 0.580 -3.628) 3.689 15.239 ( 0.576 0.998 -2.464) 2.720 15.261 ( -1.321 -2.289 2.106) 3.379 15.279 ( 0.566 0.980 -2.649) 2.881 15.306 ( -2.075 -3.594 -1.113) 4.297 15.455 ( 1.365 2.364 4.514) 5.275 15.474 ( 1.451 2.512 3.224) 4.337 15.561 ( 1.840 3.186 -3.277) 4.927 15.572 ( 0.300 0.519 -3.929) 3.974 19.651 ( -2.204 -3.817 4.728) 6.464 19.812 ( -0.897 -1.553 -8.400) 8.590 19.846 ( 1.175 2.036 2.331) 3.310 19.915 ( 0.939 1.626 -3.017) 3.554 19.964 ( -0.269 -0.466 2.450) 2.509 20.037 ( -0.207 -0.359 -3.304) 3.330 25.268 ( -2.574 -4.458 4.841) 7.066 25.389 ( -1.726 -2.989 -4.487) 5.661 25.445 ( 1.798 3.114 3.448) 4.982 25.534 ( 2.199 3.809 -3.515) 5.631 25.710 ( -2.442 -4.230 10.595) 11.667 25.922 ( -4.929 -8.538 -6.715) 11.928 27.181 ( 0.150 0.261 0.825) 0.878 27.201 ( -0.822 -1.424 -0.737) 1.801 27.224 ( 0.873 1.511 2.566) 3.103 27.245 ( -0.983 -1.703 1.016) 2.213 27.274 ( -1.422 -2.462 -1.122) 3.056 27.287 ( 0.910 1.575 -2.432) 3.037 27.397 ( 0.188 0.326 2.881) 2.905 27.413 ( 0.579 1.003 4.571) 4.716 27.441 ( 0.695 1.204 -0.981) 1.701 27.532 ( 2.023 3.504 -4.702) 6.204 27.533 ( -0.644 -1.115 2.476) 2.791 27.577 ( 0.741 1.284 3.026) 3.370 27.609 ( 1.377 2.385 -1.646) 3.208 27.648 ( 1.026 1.777 -2.355) 3.123 27.707 ( -1.088 -1.884 0.727) 2.294 27.759 ( 0.510 0.883 -2.869) 3.045 27.827 ( 3.907 6.767 1.285) 7.919 27.848 ( 0.095 0.165 5.276) 5.279 27.854 ( 2.920 5.058 -0.724) 5.885 27.936 ( 2.262 3.918 -0.808) 4.596 27.946 ( 2.767 4.793 1.214) 5.666 27.999 ( 1.976 3.422 -3.066) 5.001 28.014 ( 1.036 1.794 1.396) 2.498 28.079 ( 0.609 1.055 -3.750) 3.943 28.189 ( 0.648 1.122 1.398) 1.906 28.206 ( 0.694 1.202 1.882) 2.338 28.215 ( 1.047 1.814 -0.594) 2.177 28.245 ( 1.603 2.776 -1.044) 3.371 28.375 ( -1.834 -3.177 6.195) 7.200 28.530 ( -2.492 -4.317 -6.337) 8.062 29.909 ( 2.149 3.721 6.593) 7.870 30.208 ( 5.878 10.180 -17.701) 21.249 30.412 ( -4.502 -7.798 13.305) 16.066 30.597 ( -4.550 -7.881 7.893) 12.046 30.716 ( -4.140 -7.170 -11.030) 13.792 30.796 ( -3.458 -5.990 -7.622) 10.292 ======================= Grid point 52 (13/14) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 2.932 12.648 1.041) 13.025 1.675 ( 5.254 -0.679 -7.743) 9.382 1.856 ( -4.306 0.608 -25.791) 26.155 1.882 ( -2.486 2.511 -18.874) 19.202 2.020 ( 15.425 9.915 8.098) 20.045 2.195 ( 8.258 2.739 -5.369) 10.224 2.241 ( -0.868 -2.977 1.552) 3.468 2.293 ( -0.580 -0.553 -1.026) 1.301 2.347 ( -0.027 -2.596 3.790) 4.594 2.348 ( -5.917 -2.129 1.550) 6.476 2.407 ( -0.217 -1.043 0.569) 1.208 2.410 ( -2.909 -1.374 -2.414) 4.022 2.466 ( 1.556 -2.833 -0.814) 3.334 2.517 ( 0.084 -0.012 -3.249) 3.250 2.580 ( -4.712 -7.351 5.356) 10.244 2.597 ( 3.326 0.838 2.936) 4.515 2.658 ( 0.234 -0.685 -1.223) 1.421 2.672 ( 1.030 -1.317 0.948) 1.923 2.690 ( -0.801 -3.420 -0.331) 3.528 2.712 ( -4.242 -4.981 -1.298) 6.670 2.721 ( 0.465 1.495 -1.456) 2.138 2.797 ( -0.613 0.095 -0.097) 0.628 2.806 ( -1.117 -2.453 0.042) 2.696 2.900 ( -6.031 6.261 -7.734) 11.636 2.905 ( -1.689 -1.252 5.422) 5.815 2.952 ( -1.252 -3.706 3.262) 5.093 3.064 ( 3.057 5.517 5.465) 8.345 3.090 ( 5.723 12.635 3.650) 14.343 3.136 ( 7.277 0.316 -0.285) 7.290 3.239 ( 1.597 7.717 5.156) 9.417 3.254 ( -1.792 2.766 -4.953) 5.949 3.330 ( 3.333 2.020 -2.153) 4.452 3.331 ( 3.387 4.909 -1.912) 6.263 3.350 ( -0.714 3.443 0.512) 3.553 3.385 ( 3.933 4.391 -0.438) 5.911 3.394 ( 1.695 4.057 -0.655) 4.445 3.409 ( 0.644 3.103 -3.615) 4.808 3.436 ( 2.403 3.927 -1.168) 4.750 3.447 ( 2.509 -0.249 -0.711) 2.620 3.469 ( -0.774 0.597 0.982) 1.386 3.481 ( 0.873 6.461 -0.170) 6.522 3.503 ( 1.532 1.491 -0.719) 2.256 3.533 ( 1.146 0.343 2.277) 2.572 3.568 ( 4.025 2.356 -0.607) 4.704 3.591 ( 1.065 1.384 1.090) 2.059 3.624 ( -0.586 1.124 -0.828) 1.514 3.636 ( 3.233 -0.267 -0.363) 3.264 3.670 ( 2.375 0.545 -2.164) 3.259 3.720 ( -0.288 2.523 -0.307) 2.558 3.808 ( -0.175 4.479 0.430) 4.503 3.837 ( 0.119 0.434 7.839) 7.852 3.888 ( 0.534 -3.031 8.225) 8.782 3.902 ( 1.766 -0.319 1.590) 2.397 3.927 ( -0.308 -1.073 1.264) 1.687 3.956 ( -8.799 -2.590 0.160) 9.174 3.979 ( 2.972 -0.078 5.832) 6.545 4.032 ( -3.496 -4.623 0.267) 5.802 4.059 ( -0.265 -1.680 2.940) 3.397 4.073 ( -6.476 0.703 -0.396) 6.526 4.106 ( 0.867 0.266 -0.337) 0.967 4.141 ( -1.871 -6.427 0.398) 6.706 4.181 ( -1.400 2.923 -2.565) 4.133 4.190 ( -3.177 -1.655 1.363) 3.833 4.222 ( -2.344 -0.405 -2.649) 3.560 4.246 ( 1.584 0.179 1.984) 2.545 4.268 ( -1.509 -1.184 -2.487) 3.141 4.323 ( 0.296 0.617 -0.322) 0.756 4.371 ( -0.075 -0.381 4.363) 4.380 4.394 ( 3.221 1.113 -1.878) 3.891 4.417 ( -3.477 -1.552 -1.279) 4.017 4.431 ( 2.842 -2.432 -2.596) 4.553 4.503 ( -2.934 -3.399 0.980) 4.596 4.540 ( -1.256 1.579 0.129) 2.022 4.567 ( 2.315 -6.997 -3.798) 8.291 4.597 ( 0.787 -4.569 -4.064) 6.166 4.615 ( -1.491 -3.525 -6.399) 7.457 4.706 ( -1.943 -1.347 -4.577) 5.151 4.732 ( -2.383 -0.062 -7.337) 7.714 4.753 ( -2.897 0.703 -1.168) 3.201 4.796 ( -3.526 -1.901 -2.196) 4.569 4.952 ( -1.510 -0.848 6.798) 7.015 4.969 ( -0.691 1.739 6.629) 6.888 5.021 ( -1.714 -3.332 5.950) 7.032 5.045 ( -1.251 -1.337 4.178) 4.562 5.144 ( -4.454 -1.810 0.987) 4.908 5.182 ( 0.331 -7.930 2.584) 8.347 5.196 ( -2.555 -7.001 1.834) 7.675 5.259 ( 1.745 -7.061 4.585) 8.598 5.340 ( 2.244 -1.363 0.784) 2.740 5.360 ( -1.658 -1.712 4.282) 4.900 5.436 ( 2.855 -2.168 2.181) 4.196 5.460 ( -0.675 3.517 0.059) 3.581 5.502 ( 0.370 -3.247 3.481) 4.774 5.586 ( 1.401 3.955 -3.729) 5.614 5.631 ( -0.790 -3.368 -2.493) 4.264 5.662 ( 0.733 0.565 -3.536) 3.655 5.689 ( 0.081 -2.424 -1.581) 2.895 5.775 ( -3.081 -3.662 -3.764) 6.089 5.989 ( 2.419 3.669 2.480) 5.046 6.036 ( -0.773 3.816 2.199) 4.472 6.051 ( 0.452 2.272 5.132) 5.631 6.065 ( -3.065 2.050 2.392) 4.396 6.100 ( -3.399 2.385 0.661) 4.204 6.139 ( 1.499 1.092 5.385) 5.695 6.173 ( -0.720 0.133 0.045) 0.734 6.206 ( -0.401 0.049 4.370) 4.389 6.230 ( 1.406 0.464 7.592) 7.735 6.283 ( 2.724 -4.606 -1.780) 5.639 6.285 ( -2.256 -1.356 3.855) 4.668 6.367 ( 1.669 -0.342 -3.773) 4.140 6.417 ( -0.805 -0.614 -5.519) 5.611 6.446 ( 0.883 -1.117 -6.085) 6.249 6.456 ( 0.209 -0.132 -6.285) 6.290 6.481 ( 1.545 0.504 -9.316) 9.457 6.790 ( 1.669 2.593 3.976) 5.031 6.863 ( 0.541 1.166 0.977) 1.615 6.864 ( 1.691 2.521 -1.030) 3.205 6.910 ( -0.558 0.834 -1.293) 1.637 7.038 ( 0.034 0.049 9.197) 9.197 7.290 ( -0.049 2.708 -11.099) 11.425 7.369 ( -2.645 -0.031 9.096) 9.473 7.510 ( 0.890 -1.745 -0.988) 2.194 7.535 ( 1.163 1.405 -3.028) 3.535 7.695 ( -4.353 -5.278 -15.721) 17.145 8.260 ( 4.241 6.367 8.214) 11.225 8.366 ( 0.615 0.373 15.570) 15.587 8.391 ( 1.146 1.045 4.805) 5.049 8.442 ( -10.417 -0.503 6.901) 12.506 8.514 ( -0.458 -0.497 0.417) 0.794 8.667 ( 6.585 -10.207 9.035) 15.139 8.794 ( -0.382 -0.631 -3.756) 3.828 8.853 ( -1.658 2.454 -12.496) 12.842 8.904 ( 4.582 -2.640 -11.852) 12.978 8.959 ( 0.194 1.993 -6.278) 6.590 8.974 ( 2.577 2.770 -7.979) 8.831 9.035 ( -0.444 2.309 0.200) 2.360 9.057 ( 0.832 2.643 -7.971) 8.439 9.164 ( 1.176 4.790 -5.567) 7.438 9.279 ( -5.515 -4.402 6.659) 9.702 9.465 ( -0.383 0.233 -2.951) 2.985 9.563 ( 3.738 1.357 8.599) 9.474 9.662 ( 0.360 4.368 2.999) 5.310 9.706 ( -8.360 -6.134 5.718) 11.841 9.836 ( -4.778 -3.023 -0.860) 5.719 10.049 ( 5.167 -11.579 5.736) 13.917 10.184 ( 2.568 -7.794 -4.537) 9.377 10.604 ( -3.942 7.533 -0.775) 8.538 10.665 ( -3.745 8.747 -5.345) 10.914 10.713 ( 3.772 0.789 1.657) 4.194 10.805 ( 3.715 0.421 -5.146) 6.361 12.262 ( -1.637 0.444 3.160) 3.586 12.326 ( 0.791 -1.669 0.572) 1.934 12.366 ( -0.907 0.337 -4.904) 4.998 12.405 ( 0.543 -0.820 -4.934) 5.031 12.635 ( -0.440 -1.090 0.020) 1.175 12.773 ( -0.678 -0.551 -11.019) 11.054 12.869 ( -2.012 0.113 15.916) 16.043 12.926 ( 1.692 -2.769 17.088) 17.393 13.165 ( 0.425 3.498 12.002) 12.509 13.210 ( -2.121 1.192 -8.813) 9.143 13.285 ( 2.739 -2.389 -9.568) 10.235 13.446 ( 0.318 2.819 -5.160) 5.888 13.983 ( -0.239 -4.338 9.783) 10.704 14.118 ( -1.378 1.539 5.942) 6.291 14.148 ( -0.020 -1.187 4.626) 4.776 14.202 ( 0.124 -0.055 1.639) 1.645 14.216 ( -0.947 0.346 0.894) 1.347 14.269 ( 1.812 -1.295 -9.203) 9.469 14.320 ( 2.679 3.180 -0.731) 4.222 14.381 ( -1.739 -0.889 -0.611) 2.046 14.429 ( -0.736 2.165 -9.009) 9.295 14.514 ( -2.599 -0.823 1.632) 3.177 14.574 ( 0.681 -3.278 10.113) 10.653 14.996 ( 0.729 -1.640 -8.081) 8.277 15.068 ( 0.656 -0.692 4.941) 5.032 15.093 ( -0.483 1.760 6.618) 6.865 15.127 ( 0.278 2.171 3.688) 4.288 15.187 ( -1.231 1.785 -1.916) 2.894 15.215 ( -1.342 -0.157 -1.092) 1.737 15.238 ( -1.311 -0.364 -0.789) 1.573 15.263 ( 0.859 -1.625 -0.760) 1.989 15.301 ( 0.386 -0.058 -2.884) 2.910 15.503 ( 2.574 0.122 2.982) 3.941 15.521 ( 0.765 1.928 0.609) 2.162 15.566 ( -0.038 -1.353 -2.650) 2.976 15.594 ( -0.053 0.488 -3.378) 3.413 19.597 ( -0.806 -1.488 6.045) 6.278 19.789 ( -0.400 -0.641 -9.040) 9.071 19.887 ( 0.938 1.706 1.922) 2.736 19.941 ( -0.216 0.631 0.675) 0.949 19.954 ( 0.230 0.138 -1.215) 1.244 20.022 ( -0.279 -1.246 -3.637) 3.855 25.200 ( -0.045 -4.009 5.591) 6.880 25.333 ( -1.958 -0.100 -4.469) 4.880 25.509 ( 0.732 3.128 3.463) 4.723 25.609 ( 1.432 4.461 -4.136) 6.249 25.661 ( 0.037 -2.516 5.557) 6.100 25.788 ( -2.727 -4.743 -4.460) 7.059 27.155 ( -0.693 -2.179 0.699) 2.391 27.170 ( -0.209 -1.218 -0.358) 1.287 27.243 ( -0.513 0.418 0.972) 1.176 27.250 ( 1.101 -0.442 0.353) 1.237 27.290 ( 4.792 -0.481 1.155) 4.953 27.307 ( 2.170 -2.207 0.448) 3.127 27.371 ( -1.827 -3.366 3.152) 4.961 27.438 ( -1.069 2.027 -2.850) 3.657 27.455 ( 2.270 1.103 4.371) 5.048 27.505 ( -2.805 3.205 2.678) 5.031 27.559 ( -2.879 3.444 1.146) 4.633 27.597 ( -1.760 4.087 -3.078) 5.410 27.608 ( -3.918 -1.743 1.375) 4.504 27.682 ( 1.364 3.140 -2.453) 4.211 27.716 ( 3.691 -0.014 2.772) 4.616 27.795 ( 1.124 -1.424 1.784) 2.544 27.828 ( 0.887 -0.007 -2.922) 3.053 27.935 ( 1.482 3.742 0.623) 4.073 27.943 ( 1.995 3.718 0.100) 4.221 27.960 ( -0.714 -1.244 -4.485) 4.708 27.984 ( -2.536 3.161 0.609) 4.098 28.047 ( -0.824 3.493 -3.877) 5.283 28.082 ( 4.342 -1.477 1.010) 4.696 28.127 ( 3.528 -0.219 -2.539) 4.352 28.206 ( -0.139 0.888 1.369) 1.638 28.234 ( 1.556 0.825 2.420) 2.993 28.242 ( -0.393 2.086 -0.746) 2.250 28.299 ( 1.831 -0.181 -0.155) 1.846 28.313 ( -1.096 -1.571 2.382) 3.057 28.442 ( -2.518 -3.270 -5.857) 7.165 30.007 ( 3.517 3.437 14.491) 15.303 30.282 ( -3.676 -2.209 11.418) 12.197 30.394 ( 6.403 6.067 -15.897) 18.180 30.443 ( -3.082 -6.716 9.588) 12.105 30.572 ( -5.939 -4.057 -11.492) 13.557 30.682 ( -1.880 -5.227 -9.061) 10.628 ======================= Grid point 58 (14/14) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 17 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( -3.037 -5.260 -7.117) 9.357 1.627 ( 3.037 5.260 -7.117) 9.357 1.898 ( -1.152 -1.996 -22.843) 22.959 1.898 ( 1.152 1.996 -22.843) 22.959 2.046 ( -0.000 -0.000 9.232) 9.232 2.167 ( -0.000 -0.000 -3.001) 3.001 2.203 ( -0.000 -0.000 5.047) 5.047 2.329 ( 0.000 0.000 -5.196) 5.196 2.352 ( -0.536 -0.928 1.981) 2.252 2.352 ( 0.536 0.928 1.981) 2.252 2.393 ( -2.287 -3.961 -1.896) 4.951 2.393 ( 2.287 3.961 -1.896) 4.951 2.415 ( -0.000 -0.000 16.671) 16.671 2.527 ( -3.874 -6.710 0.855) 7.796 2.527 ( 3.874 6.710 0.855) 7.796 2.603 ( 0.000 0.000 2.593) 2.593 2.611 ( -2.211 -3.829 -5.175) 6.806 2.611 ( 2.211 3.829 -5.175) 6.806 2.658 ( -0.000 -0.000 -2.397) 2.397 2.725 ( -2.081 -3.605 1.962) 4.602 2.725 ( 2.081 3.605 1.962) 4.602 2.768 ( -1.367 -2.367 -1.804) 3.275 2.768 ( 1.367 2.367 -1.804) 3.275 2.882 ( -0.000 -0.000 5.627) 5.627 2.906 ( -0.000 -0.000 3.760) 3.760 2.963 ( -0.000 -0.000 -25.474) 25.474 3.117 ( -0.134 -0.232 5.456) 5.463 3.117 ( 0.134 0.232 5.456) 5.463 3.256 ( -1.686 -2.921 -6.252) 7.103 3.256 ( 1.686 2.921 -6.252) 7.103 3.354 ( -0.000 -0.000 -0.544) 0.544 3.368 ( -1.566 -2.712 1.868) 3.646 3.368 ( 1.566 2.712 1.868) 3.646 3.388 ( -0.000 -0.000 -2.864) 2.864 3.425 ( -1.685 -2.918 -0.875) 3.481 3.425 ( 1.685 2.918 -0.875) 3.481 3.441 ( -2.537 -4.394 0.799) 5.137 3.441 ( 2.537 4.394 0.799) 5.137 3.473 ( -0.000 -0.000 3.632) 3.632 3.497 ( -0.844 -1.463 -2.693) 3.179 3.497 ( 0.844 1.463 -2.693) 3.179 3.555 ( -0.000 -0.000 -2.071) 2.071 3.575 ( -0.000 -0.000 0.626) 0.626 3.635 ( -0.000 -0.000 -4.020) 4.020 3.641 ( -0.856 -1.483 2.929) 3.393 3.641 ( 0.856 1.483 2.929) 3.393 3.695 ( -0.989 -1.713 2.240) 2.989 3.695 ( 0.989 1.713 2.240) 2.989 3.817 ( -2.140 -3.706 6.837) 8.065 3.817 ( 2.140 3.706 6.837) 8.065 3.866 ( -0.000 -0.000 6.990) 6.990 3.870 ( -4.362 -7.556 7.385) 11.431 3.870 ( 4.362 7.556 7.385) 11.431 3.902 ( 0.000 0.000 2.984) 2.984 3.945 ( -2.501 -4.332 1.269) 5.160 3.945 ( 2.501 4.332 1.269) 5.160 3.966 ( -0.000 -0.000 -2.998) 2.998 3.994 ( -0.000 -0.000 1.221) 1.221 4.092 ( 0.000 0.000 11.142) 11.142 4.100 ( -0.711 -1.231 -2.507) 2.882 4.100 ( 0.711 1.231 -2.507) 2.882 4.137 ( -1.768 -3.063 -0.772) 3.620 4.137 ( 1.768 3.063 -0.772) 3.620 4.241 ( -2.435 -4.218 -1.048) 4.982 4.241 ( 2.435 4.218 -1.048) 4.982 4.323 ( -0.757 -1.310 -2.586) 2.996 4.323 ( 0.757 1.310 -2.586) 2.996 4.352 ( -0.000 -0.000 -0.897) 0.897 4.382 ( 0.000 0.000 -8.022) 8.022 4.410 ( -1.200 -2.079 4.138) 4.784 4.410 ( 1.200 2.079 4.138) 4.784 4.466 ( -0.532 -0.921 -2.063) 2.321 4.466 ( 0.532 0.921 -2.063) 2.321 4.496 ( -0.000 -0.000 -8.136) 8.136 4.576 ( -0.000 -0.000 2.331) 2.331 4.677 ( -1.544 -2.674 -9.614) 10.098 4.677 ( 1.544 2.674 -9.614) 10.098 4.715 ( -0.000 -0.000 -12.266) 12.266 4.719 ( -0.000 -0.000 5.176) 5.176 4.786 ( -0.000 -0.000 0.582) 0.582 4.968 ( -0.000 -0.000 0.108) 0.108 4.992 ( -2.983 -5.167 13.712) 14.954 4.992 ( 2.983 5.167 13.712) 14.954 5.022 ( -0.000 -0.000 -3.986) 3.986 5.097 ( -3.245 -5.620 8.273) 10.515 5.097 ( 3.245 5.620 8.273) 10.515 5.132 ( -0.453 -0.784 -2.510) 2.668 5.132 ( 0.453 0.784 -2.510) 2.668 5.333 ( -0.882 -1.528 -2.707) 3.231 5.333 ( 0.882 1.528 -2.707) 3.231 5.370 ( -0.000 -0.000 12.486) 12.486 5.497 ( 0.000 0.000 8.681) 8.681 5.553 ( -1.600 -2.771 3.778) 4.951 5.553 ( 1.600 2.771 3.778) 4.951 5.650 ( -0.000 -0.000 -9.987) 9.987 5.663 ( -2.315 -4.009 -2.672) 5.345 5.663 ( 2.315 4.009 -2.672) 5.345 5.725 ( -0.000 -0.000 -10.656) 10.656 6.046 ( -0.747 -1.294 4.962) 5.183 6.046 ( 0.747 1.294 4.962) 5.183 6.107 ( -0.767 -1.328 2.519) 2.949 6.107 ( 0.767 1.328 2.519) 2.949 6.131 ( -1.598 -2.768 -0.593) 3.251 6.131 ( 1.598 2.768 -0.593) 3.251 6.185 ( -0.000 -0.000 13.840) 13.840 6.195 ( -1.146 -1.984 -1.257) 2.614 6.195 ( 1.146 1.984 -1.257) 2.614 6.262 ( -0.000 -0.000 9.827) 9.827 6.292 ( -1.480 -2.563 0.503) 3.002 6.292 ( 1.480 2.563 0.503) 3.002 6.437 ( -0.000 -0.000 -5.084) 5.084 6.445 ( -0.016 -0.027 -8.578) 8.578 6.445 ( 0.016 0.027 -8.578) 8.578 6.491 ( -0.000 -0.000 -10.810) 10.810 6.848 ( -1.307 -2.264 2.767) 3.806 6.848 ( 1.307 2.264 2.767) 3.806 6.907 ( -0.642 -1.113 -0.718) 1.472 6.907 ( 0.642 1.113 -0.718) 1.472 7.034 ( -0.000 -0.000 9.324) 9.324 7.306 ( -0.000 -0.000 -13.438) 13.438 7.435 ( -2.254 -3.903 3.584) 5.758 7.435 ( 2.254 3.903 3.584) 5.758 7.602 ( -2.119 -3.671 -9.478) 10.383 7.602 ( 2.119 3.671 -9.478) 10.383 8.360 ( -0.000 -0.000 21.763) 21.763 8.422 ( -2.936 -5.085 5.578) 8.099 8.422 ( 2.936 5.085 5.578) 8.099 8.458 ( -2.217 -3.839 1.653) 4.731 8.458 ( 2.217 3.839 1.653) 4.731 8.478 ( 0.000 0.000 13.626) 13.626 8.778 ( -0.000 -0.000 -7.842) 7.842 8.867 ( -0.000 -0.000 -17.699) 17.699 8.888 ( -0.000 -0.000 -3.972) 3.972 9.000 ( -0.000 -0.000 -10.579) 10.579 9.020 ( -1.570 -2.720 -1.363) 3.424 9.020 ( 1.570 2.720 -1.363) 3.424 9.175 ( -2.832 -4.905 -12.831) 14.025 9.175 ( 2.832 4.905 -12.831) 14.025 9.214 ( -0.000 -0.000 11.363) 11.363 9.447 ( -0.000 -0.000 -7.144) 7.144 9.608 ( -1.364 -2.363 10.920) 11.256 9.608 ( 1.364 2.363 10.920) 11.256 9.764 ( -2.254 -3.904 0.137) 4.510 9.764 ( 2.254 3.904 0.137) 4.510 9.921 ( -0.000 -0.000 9.704) 9.704 10.102 ( -0.000 -0.000 -5.394) 5.394 10.702 ( -1.164 -2.016 0.664) 2.421 10.702 ( 1.164 2.016 0.664) 2.421 10.782 ( -1.568 -2.716 -5.485) 6.319 10.782 ( 1.568 2.716 -5.485) 6.319 12.287 ( -0.963 -1.669 2.276) 2.982 12.287 ( 0.963 1.669 2.276) 2.982 12.383 ( -0.617 -1.068 -4.928) 5.080 12.383 ( 0.617 1.068 -4.928) 5.080 12.623 ( -0.000 -0.000 -0.250) 0.250 12.768 ( -0.000 -0.000 -11.663) 11.663 12.884 ( -0.705 -1.221 16.600) 16.660 12.884 ( 0.705 1.221 16.600) 16.660 13.211 ( -0.000 -0.000 15.543) 15.543 13.238 ( -0.968 -1.676 -11.325) 11.489 13.238 ( 0.968 1.676 -11.325) 11.489 13.475 ( -0.000 -0.000 -4.553) 4.553 13.935 ( -0.000 -0.000 11.134) 11.134 14.134 ( -0.136 -0.235 5.064) 5.071 14.134 ( 0.136 0.235 5.064) 5.071 14.210 ( -0.381 -0.660 1.105) 1.342 14.210 ( 0.381 0.660 1.105) 1.342 14.251 ( -0.000 -0.000 -14.247) 14.247 14.365 ( -0.608 -1.052 0.082) 1.218 14.365 ( 0.608 1.052 0.082) 1.218 14.493 ( -1.432 -2.481 -9.121) 9.560 14.493 ( 1.432 2.481 -9.121) 9.560 14.515 ( -0.000 -0.000 22.227) 22.227 14.975 ( -0.000 -0.000 -9.831) 9.831 15.058 ( -0.000 -0.000 7.284) 7.284 15.141 ( -1.012 -1.752 7.272) 7.548 15.141 ( 1.012 1.752 7.272) 7.548 15.192 ( -0.000 -0.000 -3.895) 3.895 15.224 ( -0.000 -0.000 -1.884) 1.884 15.234 ( -0.017 -0.029 -0.243) 0.246 15.234 ( 0.017 0.029 -0.243) 0.246 15.306 ( -0.000 -0.000 -4.771) 4.771 15.520 ( -0.804 -1.392 1.067) 1.930 15.520 ( 0.804 1.392 1.067) 1.930 15.575 ( -0.991 -1.717 -2.795) 3.427 15.575 ( 0.991 1.717 -2.795) 3.427 19.582 ( -0.000 -0.000 6.531) 6.531 19.782 ( -0.000 -0.000 -9.129) 9.129 19.921 ( -0.785 -1.359 2.025) 2.562 19.921 ( 0.785 1.359 2.025) 2.562 19.988 ( -1.036 -1.794 -3.308) 3.903 19.988 ( 1.036 1.794 -3.308) 3.903 25.157 ( -0.000 -0.000 6.501) 6.501 25.327 ( -0.000 -0.000 -6.686) 6.686 25.592 ( -2.192 -3.796 4.426) 6.229 25.592 ( 2.192 3.796 4.426) 6.229 25.697 ( -2.270 -3.931 -3.790) 5.914 25.697 ( 2.270 3.931 -3.790) 5.914 27.130 ( -0.000 -0.000 0.761) 0.761 27.150 ( -0.000 -0.000 -0.829) 0.829 27.261 ( -0.864 -1.497 0.943) 1.969 27.261 ( 0.864 1.497 0.943) 1.969 27.280 ( -0.874 -1.513 0.042) 1.748 27.280 ( 0.874 1.513 0.042) 1.748 27.317 ( -0.000 -0.000 5.969) 5.969 27.467 ( -0.000 -0.000 -5.750) 5.750 27.490 ( -1.009 -1.747 4.245) 4.700 27.490 ( 1.009 1.747 4.245) 4.700 27.588 ( -0.029 -0.051 -0.156) 0.167 27.588 ( 0.029 0.051 -0.156) 0.167 27.702 ( 0.000 0.000 9.284) 9.284 27.721 ( -2.180 -3.776 -0.825) 4.438 27.721 ( 2.180 3.776 -0.825) 4.438 27.786 ( -2.301 -3.985 -3.596) 5.840 27.786 ( 2.301 3.985 -3.596) 5.840 27.924 ( -0.000 -0.000 -8.115) 8.115 27.993 ( -0.000 -0.000 1.326) 1.326 28.024 ( -1.195 -2.069 2.218) 3.261 28.024 ( 1.195 2.069 2.218) 3.261 28.027 ( -0.000 -0.000 -1.261) 1.261 28.101 ( -0.958 -1.659 -3.821) 4.274 28.101 ( 0.958 1.659 -3.821) 4.274 28.232 ( -0.585 -1.014 2.556) 2.811 28.232 ( 0.585 1.014 2.556) 2.811 28.274 ( -0.000 -0.000 4.216) 4.216 28.290 ( -1.031 -1.785 -1.970) 2.851 28.290 ( 1.031 1.785 -1.970) 2.851 28.404 ( -0.000 -0.000 -6.135) 6.135 30.040 ( -0.000 -0.000 16.869) 16.869 30.317 ( -2.640 -4.573 10.266) 11.544 30.317 ( 2.640 4.573 10.266) 11.544 30.456 ( 0.000 0.000 -15.962) 15.962 30.577 ( -2.322 -4.021 -10.123) 11.137 30.577 ( 2.322 4.021 -10.123) 11.137 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/25272 10.0 1193.411 1193.411 822.576 -0.000 -0.000 -0.000 3/25272 20.0 67.145 67.145 71.272 -0.000 -0.000 -0.000 3/25272 30.0 18.603 18.603 21.234 -0.000 -0.000 -0.000 3/25272 40.0 9.273 9.273 10.797 -0.000 -0.000 -0.000 3/25272 50.0 5.941 5.941 6.985 -0.000 -0.000 -0.000 3/25272 60.0 4.335 4.335 5.135 -0.000 -0.000 -0.000 3/25272 70.0 3.414 3.414 4.074 -0.000 -0.000 -0.000 3/25272 80.0 2.824 2.824 3.396 -0.000 -0.000 -0.000 3/25272 90.0 2.416 2.416 2.930 -0.000 -0.000 -0.000 3/25272 100.0 2.116 2.116 2.591 -0.000 -0.000 -0.000 3/25272 110.0 1.887 1.887 2.333 -0.000 -0.000 -0.000 3/25272 120.0 1.706 1.706 2.132 -0.000 -0.000 -0.000 3/25272 130.0 1.559 1.559 1.969 -0.000 -0.000 -0.000 3/25272 140.0 1.437 1.437 1.835 -0.000 -0.000 -0.000 3/25272 150.0 1.334 1.334 1.722 -0.000 -0.000 -0.000 3/25272 160.0 1.246 1.246 1.624 -0.000 -0.000 -0.000 3/25272 170.0 1.169 1.169 1.540 -0.000 -0.000 -0.000 3/25272 180.0 1.102 1.102 1.465 -0.000 -0.000 -0.000 3/25272 190.0 1.043 1.043 1.399 -0.000 -0.000 -0.000 3/25272 200.0 0.990 0.990 1.339 -0.000 -0.000 -0.000 3/25272 210.0 0.943 0.943 1.285 -0.000 -0.000 -0.000 3/25272 220.0 0.900 0.900 1.236 -0.000 -0.000 -0.000 3/25272 230.0 0.861 0.861 1.190 -0.000 -0.000 -0.000 3/25272 240.0 0.825 0.825 1.148 -0.000 -0.000 -0.000 3/25272 250.0 0.793 0.793 1.110 -0.000 -0.000 -0.000 3/25272 260.0 0.763 0.763 1.074 -0.000 -0.000 -0.000 3/25272 270.0 0.735 0.735 1.040 -0.000 -0.000 -0.000 3/25272 280.0 0.710 0.710 1.008 -0.000 -0.000 -0.000 3/25272 290.0 0.686 0.686 0.979 -0.000 -0.000 -0.000 3/25272 300.0 0.664 0.664 0.951 -0.000 -0.000 -0.000 3/25272 310.0 0.643 0.643 0.925 -0.000 -0.000 -0.000 3/25272 320.0 0.624 0.624 0.900 -0.000 -0.000 -0.000 3/25272 330.0 0.606 0.606 0.877 -0.000 -0.000 -0.000 3/25272 340.0 0.588 0.588 0.854 -0.000 -0.000 -0.000 3/25272 350.0 0.572 0.572 0.833 -0.000 -0.000 -0.000 3/25272 360.0 0.557 0.557 0.813 -0.000 -0.000 -0.000 3/25272 370.0 0.542 0.542 0.794 -0.000 -0.000 -0.000 3/25272 380.0 0.529 0.529 0.776 -0.000 -0.000 -0.000 3/25272 390.0 0.516 0.516 0.758 -0.000 -0.000 -0.000 3/25272 400.0 0.503 0.503 0.742 -0.000 -0.000 -0.000 3/25272 410.0 0.492 0.492 0.726 -0.000 -0.000 -0.000 3/25272 420.0 0.480 0.480 0.710 -0.000 -0.000 -0.000 3/25272 430.0 0.470 0.470 0.696 -0.000 -0.000 -0.000 3/25272 440.0 0.459 0.459 0.682 -0.000 -0.000 -0.000 3/25272 450.0 0.450 0.450 0.668 -0.000 -0.000 -0.000 3/25272 460.0 0.440 0.440 0.655 -0.000 -0.000 -0.000 3/25272 470.0 0.431 0.431 0.643 -0.000 -0.000 -0.000 3/25272 480.0 0.423 0.423 0.631 -0.000 -0.000 -0.000 3/25272 490.0 0.414 0.414 0.619 -0.000 -0.000 -0.000 3/25272 500.0 0.406 0.406 0.608 -0.000 -0.000 -0.000 3/25272 510.0 0.399 0.399 0.597 -0.000 -0.000 -0.000 3/25272 520.0 0.391 0.391 0.586 -0.000 -0.000 -0.000 3/25272 530.0 0.384 0.384 0.576 -0.000 -0.000 -0.000 3/25272 540.0 0.377 0.377 0.567 -0.000 -0.000 -0.000 3/25272 550.0 0.371 0.371 0.557 -0.000 -0.000 -0.000 3/25272 560.0 0.364 0.364 0.548 -0.000 -0.000 -0.000 3/25272 570.0 0.358 0.358 0.539 -0.000 -0.000 -0.000 3/25272 580.0 0.352 0.352 0.531 -0.000 -0.000 -0.000 3/25272 590.0 0.346 0.346 0.522 -0.000 -0.000 -0.000 3/25272 600.0 0.341 0.341 0.514 -0.000 -0.000 -0.000 3/25272 610.0 0.335 0.335 0.507 -0.000 -0.000 -0.000 3/25272 620.0 0.330 0.330 0.499 -0.000 -0.000 -0.000 3/25272 630.0 0.325 0.325 0.492 -0.000 -0.000 -0.000 3/25272 640.0 0.320 0.320 0.484 -0.000 -0.000 -0.000 3/25272 650.0 0.315 0.315 0.477 -0.000 -0.000 -0.000 3/25272 660.0 0.311 0.311 0.471 -0.000 -0.000 -0.000 3/25272 670.0 0.306 0.306 0.464 -0.000 -0.000 -0.000 3/25272 680.0 0.302 0.302 0.458 -0.000 -0.000 -0.000 3/25272 690.0 0.298 0.298 0.452 -0.000 -0.000 -0.000 3/25272 700.0 0.294 0.294 0.445 -0.000 -0.000 -0.000 3/25272 710.0 0.290 0.290 0.440 -0.000 -0.000 -0.000 3/25272 720.0 0.286 0.286 0.434 -0.000 -0.000 -0.000 3/25272 730.0 0.282 0.282 0.428 -0.000 -0.000 -0.000 3/25272 740.0 0.278 0.278 0.423 -0.000 -0.000 -0.000 3/25272 750.0 0.275 0.275 0.417 -0.000 -0.000 -0.000 3/25272 760.0 0.271 0.271 0.412 -0.000 -0.000 -0.000 3/25272 770.0 0.268 0.268 0.407 -0.000 -0.000 -0.000 3/25272 780.0 0.264 0.264 0.402 -0.000 -0.000 -0.000 3/25272 790.0 0.261 0.261 0.397 -0.000 -0.000 -0.000 3/25272 800.0 0.258 0.258 0.393 -0.000 -0.000 -0.000 3/25272 810.0 0.255 0.255 0.388 -0.000 -0.000 -0.000 3/25272 820.0 0.252 0.252 0.384 -0.000 -0.000 -0.000 3/25272 830.0 0.249 0.249 0.379 -0.000 -0.000 -0.000 3/25272 840.0 0.246 0.246 0.375 -0.000 -0.000 -0.000 3/25272 850.0 0.243 0.243 0.371 -0.000 -0.000 -0.000 3/25272 860.0 0.240 0.240 0.367 -0.000 -0.000 -0.000 3/25272 870.0 0.238 0.238 0.362 -0.000 -0.000 -0.000 3/25272 880.0 0.235 0.235 0.359 -0.000 -0.000 -0.000 3/25272 890.0 0.232 0.232 0.355 -0.000 -0.000 -0.000 3/25272 900.0 0.230 0.230 0.351 -0.000 -0.000 -0.000 3/25272 910.0 0.227 0.227 0.347 -0.000 -0.000 -0.000 3/25272 920.0 0.225 0.225 0.344 -0.000 -0.000 -0.000 3/25272 930.0 0.223 0.223 0.340 -0.000 -0.000 -0.000 3/25272 940.0 0.220 0.220 0.337 -0.000 -0.000 -0.000 3/25272 950.0 0.218 0.218 0.333 -0.000 -0.000 -0.000 3/25272 960.0 0.216 0.216 0.330 -0.000 -0.000 -0.000 3/25272 970.0 0.214 0.214 0.327 -0.000 -0.000 -0.000 3/25272 980.0 0.211 0.211 0.323 -0.000 -0.000 -0.000 3/25272 990.0 0.209 0.209 0.320 -0.000 -0.000 -0.000 3/25272 1000.0 0.207 0.207 0.317 -0.000 -0.000 -0.000 3/25272 Thermal conductivity related properties were written into "kappa-m663.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:20:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|